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

C27H39ClN4O4 — CID 164864762

IUPAC2-[(1R)-1-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-3-methoxypropyl]-N-[(4S)-6-chloro-2,2-dimethyl-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide
SMILESCCC1(CC)CC(=O)N([C@H](CCOC)C2CC2C(=O)N[C@H]2CC(C)(C)Oc3ccc(Cl)cc32)C(N)=N1
InChIInChI=1S/C27H39ClN4O4/c1-6-27(7-2)15-23(33)32(25(29)31-27)21(10-11-35-5)17-13-18(17)24(34)30-20-14-26(3,4)36-22-9-8-16(28)12-19(20)22/h8-9,12,17-18,20-21H,6-7,10-11,13-15H2,1-5H3,(H2,29,31)(H,30,34)/t17?,18?,20-,21+/m0/s1
InChIKeyPEMZUPKRZYASAU-RRIIRSAJSA-N
MW519.09 g/mol
LogP4.21
Rot. Bonds9

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

2-[(1R)-1-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-3-methoxypropyl]-N-[(4S)-6-chloro-2,2-dimethyl-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide (PubChem CID 164864762) has the molecular formula C27H39ClN4O4 and a molecular weight of 519.09 g/mol. Its IUPAC name is 2-[(1R)-1-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-3-methoxypropyl]-N-[(4S)-6-chloro-2,2-dimethyl-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name2-[(1R)-1-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-3-methoxypropyl]-N-[(4S)-6-chloro-2,2-dimethyl-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide
PubChem CID164864762
Molecular FormulaC27H39ClN4O4
Molecular Weight519.09 g/mol
Exact Mass518.27
IUPAC Name2-[(1R)-1-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-3-methoxypropyl]-N-[(4S)-6-chloro-2,2-dimethyl-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide
SMILESCCC1(CC)CC(=O)N([C@H](CCOC)C2CC2C(=O)N[C@H]2CC(C)(C)Oc3ccc(Cl)cc32)C(N)=N1
InChIInChI=1S/C27H39ClN4O4/c1-6-27(7-2)15-23(33)32(25(29)31-27)21(10-11-35-5)17-13-18(17)24(34)30-20-14-26(3,4)36-22-9-8-16(28)12-19(20)22/h8-9,12,17-18,20-21H,6-7,10-11,13-15H2,1-5H3,(H2,29,31)(H,30,34)/t17?,18?,20-,21+/m0/s1
InChIKeyPEMZUPKRZYASAU-RRIIRSAJSA-N
XLogP4.21
TPSA106.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.09
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

trans-(1R,2R)-2-[1-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-5-methoxyhexyl]-N-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide
CID 164621259
trans-(1R,2R)-2-[(1S)-1-(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)-3-methoxypropyl]-N-[5-fluoro-2,2-dimethyl-8-(trifluoromethyl)-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide
CID 156389429
trans-(1R,2R)-2-[(1S)-1-(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)-3-methoxypropyl]-N-[2,2-dimethyl-5-(trifluoromethoxy)-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide
CID 156389436
trans-(1R,2R)-2-[(1R)-1-(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)-3-methoxypropyl]-N-(6,8-difluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl)cyclopropane-1-carboxamide
CID 156389440
trans-(1R,2R)-2-[(1R)-1-[(4R)-2-amino-4-ethyl-4-methyl-6-oxo-5H-pyrimidin-1-yl]-3-methoxypropyl]-N-[2,2-dimethyl-6-(trifluoromethyl)-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide
CID 156389447
trans-(1R,2R)-2-[1-[(4R)-2-amino-4-ethyl-4-methyl-6-oxo-5H-pyrimidin-1-yl]-3-methoxypropyl]-N-[(2R,4S)-2-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]cyclopropane-1-carboxamide
CID 156389472
3-[(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)methyl]-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2,2-difluorocyclopropane-1-carboxamide
CID 156389490
trans-(1R,2R)-2-[1-[(4R)-2-amino-4-methyl-6-oxo-4-propan-2-yl-5H-pyrimidin-1-yl]-3-methoxypropyl]-N-[(2R,4S)-2-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]cyclopropane-1-carboxamide
CID 156389496
cis-(1R,2R)-2-[(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)methyl]-N-(5-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl)cyclopropane-1-carboxamide
CID 156389539
trans-(1R,2R)-2-[(1R)-1-(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)-3-methoxypropyl]-N-(5-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl)cyclopropane-1-carboxamide
CID 156389561
trans-(1R,2R)-2-[(1S)-1-(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)-3-methoxypropyl]-N-(8-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl)cyclopropane-1-carboxamide
CID 156389569
trans-(1R,2R)-2-[(1S)-1-(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)-3-methoxypropyl]-N-(5-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl)cyclopropane-1-carboxamide
CID 156389584

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-3-methoxypropyl]-N-[(4S)-6-chloro-2,2-dimethyl-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide?
The IUPAC name of 2-[(1R)-1-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-3-methoxypropyl]-N-[(4S)-6-chloro-2,2-dimethyl-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide (CID 164864762) is 2-[(1R)-1-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-3-methoxypropyl]-N-[(4S)-6-chloro-2,2-dimethyl-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide.
What is the SMILES notation for 2-[(1R)-1-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-3-methoxypropyl]-N-[(4S)-6-chloro-2,2-dimethyl-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide?
The canonical SMILES for 2-[(1R)-1-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-3-methoxypropyl]-N-[(4S)-6-chloro-2,2-dimethyl-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide is CCC1(CC)CC(=O)N([C@H](CCOC)C2CC2C(=O)N[C@H]2CC(C)(C)Oc3ccc(Cl)cc32)C(N)=N1.
What is the InChIKey of 2-[(1R)-1-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-3-methoxypropyl]-N-[(4S)-6-chloro-2,2-dimethyl-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide?
The InChIKey is PEMZUPKRZYASAU-RRIIRSAJSA-N. The full InChI is InChI=1S/C27H39ClN4O4/c1-6-27(7-2)15-23(33)32(25(29)31-27)21(10-11-35-5)17-13-18(17)24(34)30-20-14-26(3,4)36-22-9-8-16(28)12-19(20)22/h8-9,12,17-18,20-21H,6-7,10-11,13-15H2,1-5H3,(H2,29,31)(H,30,34)/t17?,18?,20-,21+/m0/s1.
What are the key properties of 2-[(1R)-1-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-3-methoxypropyl]-N-[(4S)-6-chloro-2,2-dimethyl-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide?
2-[(1R)-1-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-3-methoxypropyl]-N-[(4S)-6-chloro-2,2-dimethyl-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide has a molecular weight of 519.09 g/mol, XLogP of 4.21, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-3-methoxypropyl]-N-[(4S)-6-chloro-2,2-dimethyl-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 164864762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).