N-[(2S)-6-amino-1-[[4-(2-chloro-4-methoxyphenoxy)phenyl]methylamino]-1-oxohexan-2-yl]pyrimidine-5-carboxamide

C25H28ClN5O4 — CID 70846518

IUPACN-[(2S)-6-amino-1-[[4-(2-chloro-4-methoxyphenoxy)phenyl]methylamino]-1-oxohexan-2-yl]pyrimidine-5-carboxamide
SMILESCOc1ccc(Oc2ccc(CNC(=O)[C@H](CCCCN)NC(=O)c3cncnc3)cc2)c(Cl)c1
InChIInChI=1S/C25H28ClN5O4/c1-34-20-9-10-23(21(26)12-20)35-19-7-5-17(6-8-19)13-30-25(33)22(4-2-3-11-27)31-24(32)18-14-28-16-29-15-18/h5-10,12,14-16,22H,2-4,11,13,27H2,1H3,(H,30,33)(H,31,32)/t22-/m0/s1
InChIKeySMASCVIEVXVCDF-QFIPXVFZSA-N
MW497.98 g/mol
LogP3.47
Rot. Bonds12

About N-[(2S)-6-amino-1-[[4-(2-chloro-4-methoxyphenoxy)phenyl]methylamino]-1-oxohexan-2-yl]pyrimidine-5-carboxamide

N-[(2S)-6-amino-1-[[4-(2-chloro-4-methoxyphenoxy)phenyl]methylamino]-1-oxohexan-2-yl]pyrimidine-5-carboxamide (PubChem CID 70846518) has the molecular formula C25H28ClN5O4 and a molecular weight of 497.98 g/mol. Its IUPAC name is N-[(2S)-6-amino-1-[[4-(2-chloro-4-methoxyphenoxy)phenyl]methylamino]-1-oxohexan-2-yl]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[(2S)-6-amino-1-[[4-(2-chloro-4-methoxyphenoxy)phenyl]methylamino]-1-oxohexan-2-yl]pyrimidine-5-carboxamide
PubChem CID70846518
Molecular FormulaC25H28ClN5O4
Molecular Weight497.98 g/mol
Exact Mass497.18
IUPAC NameN-[(2S)-6-amino-1-[[4-(2-chloro-4-methoxyphenoxy)phenyl]methylamino]-1-oxohexan-2-yl]pyrimidine-5-carboxamide
SMILESCOc1ccc(Oc2ccc(CNC(=O)[C@H](CCCCN)NC(=O)c3cncnc3)cc2)c(Cl)c1
InChIInChI=1S/C25H28ClN5O4/c1-34-20-9-10-23(21(26)12-20)35-19-7-5-17(6-8-19)13-30-25(33)22(4-2-3-11-27)31-24(32)18-14-28-16-29-15-18/h5-10,12,14-16,22H,2-4,11,13,27H2,1H3,(H,30,33)(H,31,32)/t22-/m0/s1
InChIKeySMASCVIEVXVCDF-QFIPXVFZSA-N
XLogP3.47
TPSA128.46 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.98
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[[4-(2-chloro-4-methoxyphenoxy)phenyl]methylamino]-4-oxo-3-(pyrimidine-5-carbonylamino)butanoate
CID 75251544
N-[2-[[4-(2-chloro-4-methoxyphenoxy)phenyl]methylamino]-2-oxoethyl]pyrimidine-5-carboxamide
CID 90759410
[3-amino-4-[[4-(2-chloro-4-methoxyphenoxy)phenyl]methylamino]-4-oxobutyl]carbamic acid
CID 67534990
N-[1-[[4-(2,4-dichlorophenoxy)phenyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide
CID 25233474
N-[6-amino-1-[(4-chlorophenyl)methylamino]-1-oxohexan-2-yl]-4-phenylbenzamide
CID 118411664
4-chloro-N-[1-[[4-(2-chloro-4-methoxyphenoxy)phenyl]methylamino]-2-methyl-1-oxopropan-2-yl]benzamide
CID 46911102
N-[1-[[4-(4-bromo-2-chlorophenoxy)phenyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide
CID 58487821
(2S)-6-amino-2-[(4-methoxybenzoyl)amino]hexanoic acid
CID 54464551
[(E)-but-2-en-2-yl] N-[(2S)-6-acetamido-1-[[4-[2-chloro-4-(1-hydroxyethyl)phenoxy]phenyl]methylamino]-1-oxohexan-2-yl]carbamate
CID 70846596
N-[4-[[4-[4-methoxy-2-(trifluoromethyl)phenoxy]phenyl]methylcarbamoyl]oxan-4-yl]pyrimidine-5-carboxamide
CID 70846528
5-(3-chloro-4-methoxyanilino)-N-[(4-methoxyphenyl)methyl]pyridine-3-carboxamide
CID 109234433
pyrimidin-5-yl N-[1-[[4-[4-methoxy-2-(trifluoromethyl)phenoxy]phenyl]methylcarbamoyl]-3-oxocyclobutyl]carbamate
CID 67534570

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-6-amino-1-[[4-(2-chloro-4-methoxyphenoxy)phenyl]methylamino]-1-oxohexan-2-yl]pyrimidine-5-carboxamide?
The IUPAC name of N-[(2S)-6-amino-1-[[4-(2-chloro-4-methoxyphenoxy)phenyl]methylamino]-1-oxohexan-2-yl]pyrimidine-5-carboxamide (CID 70846518) is N-[(2S)-6-amino-1-[[4-(2-chloro-4-methoxyphenoxy)phenyl]methylamino]-1-oxohexan-2-yl]pyrimidine-5-carboxamide.
What is the SMILES notation for N-[(2S)-6-amino-1-[[4-(2-chloro-4-methoxyphenoxy)phenyl]methylamino]-1-oxohexan-2-yl]pyrimidine-5-carboxamide?
The canonical SMILES for N-[(2S)-6-amino-1-[[4-(2-chloro-4-methoxyphenoxy)phenyl]methylamino]-1-oxohexan-2-yl]pyrimidine-5-carboxamide is COc1ccc(Oc2ccc(CNC(=O)[C@H](CCCCN)NC(=O)c3cncnc3)cc2)c(Cl)c1.
What is the InChIKey of N-[(2S)-6-amino-1-[[4-(2-chloro-4-methoxyphenoxy)phenyl]methylamino]-1-oxohexan-2-yl]pyrimidine-5-carboxamide?
The InChIKey is SMASCVIEVXVCDF-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H28ClN5O4/c1-34-20-9-10-23(21(26)12-20)35-19-7-5-17(6-8-19)13-30-25(33)22(4-2-3-11-27)31-24(32)18-14-28-16-29-15-18/h5-10,12,14-16,22H,2-4,11,13,27H2,1H3,(H,30,33)(H,31,32)/t22-/m0/s1.
What are the key properties of N-[(2S)-6-amino-1-[[4-(2-chloro-4-methoxyphenoxy)phenyl]methylamino]-1-oxohexan-2-yl]pyrimidine-5-carboxamide?
N-[(2S)-6-amino-1-[[4-(2-chloro-4-methoxyphenoxy)phenyl]methylamino]-1-oxohexan-2-yl]pyrimidine-5-carboxamide has a molecular weight of 497.98 g/mol, XLogP of 3.47, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-6-amino-1-[[4-(2-chloro-4-methoxyphenoxy)phenyl]methylamino]-1-oxohexan-2-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 70846518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).