trans-(1R,2R)-2-[(S)-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-pyridin-3-ylmethyl]-N-[(3R,4S)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide

C29H37N5O4 — CID 166591183

IUPACtrans-(1R,2R)-2-[(S)-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-pyridin-3-ylmethyl]-N-[(3R,4S)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide
SMILESCCC1(CC)CC(=O)N(C(c2cccnc2)[C@@H]2C[C@H]2C(=O)N[C@H]2c3ccccc3OC(C)(C)[C@@H]2O)C(N)=N1
InChIInChI=1S/C29H37N5O4/c1-5-29(6-2)15-22(35)34(27(30)33-29)24(17-10-9-13-31-16-17)19-14-20(19)26(37)32-23-18-11-7-8-12-21(18)38-28(3,4)25(23)36/h7-13,16,19-20,23-25,36H,5-6,14-15H2,1-4H3,(H2,30,33)(H,32,37)/t19-,20-,23+,24?,25-/m1/s1
InChIKeyGKLXKELSPYJKOC-QLGAMADYSA-N
MW519.65 g/mol
LogP3.25
Rot. Bonds7

About trans-(1R,2R)-2-[(S)-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-pyridin-3-ylmethyl]-N-[(3R,4S)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide

trans-(1R,2R)-2-[(S)-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-pyridin-3-ylmethyl]-N-[(3R,4S)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide (PubChem CID 166591183) has the molecular formula C29H37N5O4 and a molecular weight of 519.65 g/mol. Its IUPAC name is trans-(1R,2R)-2-[(S)-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-pyridin-3-ylmethyl]-N-[(3R,4S)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[(S)-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-pyridin-3-ylmethyl]-N-[(3R,4S)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide
PubChem CID166591183
Molecular FormulaC29H37N5O4
Molecular Weight519.65 g/mol
Exact Mass519.28
IUPAC Nametrans-(1R,2R)-2-[(S)-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-pyridin-3-ylmethyl]-N-[(3R,4S)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide
SMILESCCC1(CC)CC(=O)N(C(c2cccnc2)[C@@H]2C[C@H]2C(=O)N[C@H]2c3ccccc3OC(C)(C)[C@@H]2O)C(N)=N1
InChIInChI=1S/C29H37N5O4/c1-5-29(6-2)15-22(35)34(27(30)33-29)24(17-10-9-13-31-16-17)19-14-20(19)26(37)32-23-18-11-7-8-12-21(18)38-28(3,4)25(23)36/h7-13,16,19-20,23-25,36H,5-6,14-15H2,1-4H3,(H2,30,33)(H,32,37)/t19-,20-,23+,24?,25-/m1/s1
InChIKeyGKLXKELSPYJKOC-QLGAMADYSA-N
XLogP3.25
TPSA130.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.65
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze trans-(1R,2R)-2-[(S)-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-pyridin-3-ylmethyl]-N-[(3R,4S)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide with MolForge

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Related Compounds

trans-(1S,2S)-2-[(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-pyridin-3-ylmethyl]-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]cyclopropane-1-carboxamide
CID 171442001
2-[(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)-pyridin-3-ylmethyl]-N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)cyclopropane-1-carboxamide
CID 164865057
trans-(1R,3R)-3-[(S)-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-pyridin-3-ylmethyl]-N-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2,2-dimethylcyclopropane-1-carboxamide
CID 171442142
trans-(1S,2S)-2-[(S)-(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)-pyridin-3-ylmethyl]-N-[(4S)-2-methyl-2-propan-2-yl-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide
CID 171442197
trans-(1S,2S)-2-[(S)-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-pyridin-3-ylmethyl]-N-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-methylcyclopropane-1-carboxamide
CID 171442219
2-[(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-pyridin-3-ylmethyl]-N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-methylcyclopropane-1-carboxamide
CID 171442037
2-[(2-amino-4-ethyl-4-methyl-6-oxo-5H-pyrimidin-1-yl)-(5-fluoro-3-pyridinyl)methyl]-N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)cyclopropane-1-carboxamide
CID 171442209
2-[(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)-pyridin-3-ylmethyl]-N-(6-chloro-2,2-dimethyl-3,4-dihydrochromen-4-yl)cyclopropane-1-carboxamide
CID 164865060
2-amino-3-[(R)-(2,2-dimethylcyclopropyl)-pyridin-3-ylmethyl]-6,6-diethyl-5H-pyrimidin-4-one
CID 156742907
(2S)-2-[(S)-(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)-pyridin-3-ylmethyl]-N-[(4S)-6,8-difluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide
CID 164865063
2-[(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)methyl]-N-[(3S,4R)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyridine-4-carboxamide
CID 166707503
cis-(1S,2S)-2-[(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)methyl]-N-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide
CID 171442024

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[(S)-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-pyridin-3-ylmethyl]-N-[(3R,4S)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-2-[(S)-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-pyridin-3-ylmethyl]-N-[(3R,4S)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide (CID 166591183) is trans-(1R,2R)-2-[(S)-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-pyridin-3-ylmethyl]-N-[(3R,4S)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-2-[(S)-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-pyridin-3-ylmethyl]-N-[(3R,4S)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-2-[(S)-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-pyridin-3-ylmethyl]-N-[(3R,4S)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide is CCC1(CC)CC(=O)N(C(c2cccnc2)[C@@H]2C[C@H]2C(=O)N[C@H]2c3ccccc3OC(C)(C)[C@@H]2O)C(N)=N1.
What is the InChIKey of trans-(1R,2R)-2-[(S)-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-pyridin-3-ylmethyl]-N-[(3R,4S)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide?
The InChIKey is GKLXKELSPYJKOC-QLGAMADYSA-N. The full InChI is InChI=1S/C29H37N5O4/c1-5-29(6-2)15-22(35)34(27(30)33-29)24(17-10-9-13-31-16-17)19-14-20(19)26(37)32-23-18-11-7-8-12-21(18)38-28(3,4)25(23)36/h7-13,16,19-20,23-25,36H,5-6,14-15H2,1-4H3,(H2,30,33)(H,32,37)/t19-,20-,23+,24?,25-/m1/s1.
What are the key properties of trans-(1R,2R)-2-[(S)-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-pyridin-3-ylmethyl]-N-[(3R,4S)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide?
trans-(1R,2R)-2-[(S)-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-pyridin-3-ylmethyl]-N-[(3R,4S)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide has a molecular weight of 519.65 g/mol, XLogP of 3.25, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-[(S)-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-pyridin-3-ylmethyl]-N-[(3R,4S)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 166591183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).