tert-butyl N-[(4S)-4-(3-anilino-2-chlorophenyl)-1-[(1-hydroxycyclopropyl)methyl]-4-methyl-6-oxo-5H-pyrimidin-2-yl]carbamate

C26H31ClN4O4 — CID 155674702

IUPACtert-butyl N-[(4S)-4-(3-anilino-2-chlorophenyl)-1-[(1-hydroxycyclopropyl)methyl]-4-methyl-6-oxo-5H-pyrimidin-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1=N[C@](C)(c2cccc(Nc3ccccc3)c2Cl)CC(=O)N1CC1(O)CC1
InChIInChI=1S/C26H31ClN4O4/c1-24(2,3)35-23(33)29-22-30-25(4,15-20(32)31(22)16-26(34)13-14-26)18-11-8-12-19(21(18)27)28-17-9-6-5-7-10-17/h5-12,28,34H,13-16H2,1-4H3,(H,29,30,33)/t25-/m0/s1
InChIKeySAAXWFRDEGTDEP-VWLOTQADSA-N
MW499.01 g/mol
LogP4.94
Rot. Bonds5

About tert-butyl N-[(4S)-4-(3-anilino-2-chlorophenyl)-1-[(1-hydroxycyclopropyl)methyl]-4-methyl-6-oxo-5H-pyrimidin-2-yl]carbamate

tert-butyl N-[(4S)-4-(3-anilino-2-chlorophenyl)-1-[(1-hydroxycyclopropyl)methyl]-4-methyl-6-oxo-5H-pyrimidin-2-yl]carbamate (PubChem CID 155674702) has the molecular formula C26H31ClN4O4 and a molecular weight of 499.01 g/mol. Its IUPAC name is tert-butyl N-[(4S)-4-(3-anilino-2-chlorophenyl)-1-[(1-hydroxycyclopropyl)methyl]-4-methyl-6-oxo-5H-pyrimidin-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4S)-4-(3-anilino-2-chlorophenyl)-1-[(1-hydroxycyclopropyl)methyl]-4-methyl-6-oxo-5H-pyrimidin-2-yl]carbamate
PubChem CID155674702
Molecular FormulaC26H31ClN4O4
Molecular Weight499.01 g/mol
Exact Mass498.20
IUPAC Nametert-butyl N-[(4S)-4-(3-anilino-2-chlorophenyl)-1-[(1-hydroxycyclopropyl)methyl]-4-methyl-6-oxo-5H-pyrimidin-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1=N[C@](C)(c2cccc(Nc3ccccc3)c2Cl)CC(=O)N1CC1(O)CC1
InChIInChI=1S/C26H31ClN4O4/c1-24(2,3)35-23(33)29-22-30-25(4,15-20(32)31(22)16-26(34)13-14-26)18-11-8-12-19(21(18)27)28-17-9-6-5-7-10-17/h5-12,28,34H,13-16H2,1-4H3,(H,29,30,33)/t25-/m0/s1
InChIKeySAAXWFRDEGTDEP-VWLOTQADSA-N
XLogP4.94
TPSA103.26 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.01
LogP ≤ 54.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[(4S)-4-[2-chloro-3-[4-(trifluoromethyl)anilino]phenyl]-4-methyl-1-(oxan-4-yl)-6-oxo-5H-pyrimidin-2-yl]carbamate
CID 163405610
benzyl N-[2-chloro-3-[(4S)-1-(3-hydroxy-3-methylcyclobutyl)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-5H-pyrimidin-4-yl]phenyl]carbamate
CID 155674713
benzyl N-[2-chloro-3-[(4S)-1-(4,4-difluoro-3-methylcyclohexyl)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-5H-pyrimidin-4-yl]phenyl]carbamate
CID 172828347
benzyl N-[2-chloro-3-[(4S)-4-methyl-1-[(2S,4R)-2-methyloxan-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-5H-pyrimidin-4-yl]phenyl]carbamate
CID 175736563
tert-butyl N-[(4S)-4-(3-amino-2-chlorophenyl)-4-methyl-1-[(2S,4R)-2-methyloxan-4-yl]-6-oxo-5H-pyrimidin-2-yl]carbamate
CID 175736555
tert-butyl N-[(4S)-4-[3-[6-amino-3-fluoro-2-(trifluoromethyl)anilino]-2-fluorophenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-2-yl]carbamate
CID 152539408
2-[2-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid
CID 2757209
tert-butyl N-(3-amino-2-chlorophenyl)carbamate
CID 130506591
tert-butyl N-[(5R)-5-[3-[6-amino-3-chloro-2-(trifluoromethyl)anilino]-2-fluorophenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate
CID 151131474
tert-butyl N-[(4S)-4-[3-[6-chloro-5-cyano-2-(dimethylamino)benzimidazol-1-yl]-2-fluorophenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-2-yl]carbamate
CID 150543001
tert-butyl N-[3-(2-aminoanilino)phenyl]carbamate
CID 129052010
tert-butyl N-[(4S)-4-[3-[2-(dimethylamino)-6-fluoro-7-(trifluoromethyl)benzimidazol-1-yl]-2-fluorophenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-2-yl]carbamate
CID 151627734

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4S)-4-(3-anilino-2-chlorophenyl)-1-[(1-hydroxycyclopropyl)methyl]-4-methyl-6-oxo-5H-pyrimidin-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(4S)-4-(3-anilino-2-chlorophenyl)-1-[(1-hydroxycyclopropyl)methyl]-4-methyl-6-oxo-5H-pyrimidin-2-yl]carbamate (CID 155674702) is tert-butyl N-[(4S)-4-(3-anilino-2-chlorophenyl)-1-[(1-hydroxycyclopropyl)methyl]-4-methyl-6-oxo-5H-pyrimidin-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(4S)-4-(3-anilino-2-chlorophenyl)-1-[(1-hydroxycyclopropyl)methyl]-4-methyl-6-oxo-5H-pyrimidin-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(4S)-4-(3-anilino-2-chlorophenyl)-1-[(1-hydroxycyclopropyl)methyl]-4-methyl-6-oxo-5H-pyrimidin-2-yl]carbamate is CC(C)(C)OC(=O)NC1=N[C@](C)(c2cccc(Nc3ccccc3)c2Cl)CC(=O)N1CC1(O)CC1.
What is the InChIKey of tert-butyl N-[(4S)-4-(3-anilino-2-chlorophenyl)-1-[(1-hydroxycyclopropyl)methyl]-4-methyl-6-oxo-5H-pyrimidin-2-yl]carbamate?
The InChIKey is SAAXWFRDEGTDEP-VWLOTQADSA-N. The full InChI is InChI=1S/C26H31ClN4O4/c1-24(2,3)35-23(33)29-22-30-25(4,15-20(32)31(22)16-26(34)13-14-26)18-11-8-12-19(21(18)27)28-17-9-6-5-7-10-17/h5-12,28,34H,13-16H2,1-4H3,(H,29,30,33)/t25-/m0/s1.
What are the key properties of tert-butyl N-[(4S)-4-(3-anilino-2-chlorophenyl)-1-[(1-hydroxycyclopropyl)methyl]-4-methyl-6-oxo-5H-pyrimidin-2-yl]carbamate?
tert-butyl N-[(4S)-4-(3-anilino-2-chlorophenyl)-1-[(1-hydroxycyclopropyl)methyl]-4-methyl-6-oxo-5H-pyrimidin-2-yl]carbamate has a molecular weight of 499.01 g/mol, XLogP of 4.94, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4S)-4-(3-anilino-2-chlorophenyl)-1-[(1-hydroxycyclopropyl)methyl]-4-methyl-6-oxo-5H-pyrimidin-2-yl]carbamate is sourced from PubChem (CID 155674702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).