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

C30H39N5O3 — CID 171442219

IUPACtrans-(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
SMILESCCC1(CC)CC(=O)N([C@H](c2cccnc2)[C@H]2C(C)[C@@H]2C(=O)N[C@H]2CC(C)(C)Oc3ccccc32)C(N)=N1
InChIInChI=1S/C30H39N5O3/c1-6-30(7-2)16-23(36)35(28(31)34-30)26(19-11-10-14-32-17-19)24-18(3)25(24)27(37)33-21-15-29(4,5)38-22-13-9-8-12-20(21)22/h8-14,17-18,21,24-26H,6-7,15-16H2,1-5H3,(H2,31,34)(H,33,37)/t18?,21-,24-,25-,26+/m0/s1
InChIKeyIKWXIZBRYICDGE-OENKTVIRSA-N
MW517.67 g/mol
LogP4.53
Rot. Bonds7

About 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

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 (PubChem CID 171442219) has the molecular formula C30H39N5O3 and a molecular weight of 517.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametrans-(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
PubChem CID171442219
Molecular FormulaC30H39N5O3
Molecular Weight517.67 g/mol
Exact Mass517.31
IUPAC Nametrans-(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
SMILESCCC1(CC)CC(=O)N([C@H](c2cccnc2)[C@H]2C(C)[C@@H]2C(=O)N[C@H]2CC(C)(C)Oc3ccccc32)C(N)=N1
InChIInChI=1S/C30H39N5O3/c1-6-30(7-2)16-23(36)35(28(31)34-30)26(19-11-10-14-32-17-19)24-18(3)25(24)27(37)33-21-15-29(4,5)38-22-13-9-8-12-20(21)22/h8-14,17-18,21,24-26H,6-7,15-16H2,1-5H3,(H2,31,34)(H,33,37)/t18?,21-,24-,25-,26+/m0/s1
InChIKeyIKWXIZBRYICDGE-OENKTVIRSA-N
XLogP4.53
TPSA109.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.67
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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
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
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,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
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
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
2-amino-3-[(R)-(2,2-dimethylcyclopropyl)-pyridin-3-ylmethyl]-6,6-diethyl-5H-pyrimidin-4-one
CID 156742907
5-[1-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-3-methoxypropyl]-N-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyridine-3-carboxamide
CID 166705582
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
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
trans-(1R,2R)-2-[[(4R)-2-amino-4-ethyl-4-methyl-6-oxo-5H-pyrimidin-1-yl]-(5-fluoro-3-pyridinyl)methyl]-N-[(4R)-2,2-dimethyl-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide
CID 172818611
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC1(CC)CC(=O)N([C@H](c2cccnc2)[C@H]2C(C)[C@@H]2C(=O)N[C@H]2CC(C)(C)Oc3ccccc32)C(N)=N1.
What is the InChIKey of 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?
The InChIKey is IKWXIZBRYICDGE-OENKTVIRSA-N. The full InChI is InChI=1S/C30H39N5O3/c1-6-30(7-2)16-23(36)35(28(31)34-30)26(19-11-10-14-32-17-19)24-18(3)25(24)27(37)33-21-15-29(4,5)38-22-13-9-8-12-20(21)22/h8-14,17-18,21,24-26H,6-7,15-16H2,1-5H3,(H2,31,34)(H,33,37)/t18?,21-,24-,25-,26+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 517.67 g/mol, XLogP of 4.53, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171442219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).