N-[(2S)-butan-2-yl]-4-chloro-6-[(4-methoxyphenyl)methylamino]pyrimidine-5-carboxamide

C17H21ClN4O2 — CID 134445929

IUPACN-[(2S)-butan-2-yl]-4-chloro-6-[(4-methoxyphenyl)methylamino]pyrimidine-5-carboxamide
SMILESCC[C@H](C)NC(=O)c1c(Cl)ncnc1NCc1ccc(OC)cc1
InChIInChI=1S/C17H21ClN4O2/c1-4-11(2)22-17(23)14-15(18)20-10-21-16(14)19-9-12-5-7-13(24-3)8-6-12/h5-8,10-11H,4,9H2,1-3H3,(H,22,23)(H,19,20,21)/t11-/m0/s1
InChIKeyGQXUBBVJYKLRCG-NSHDSACASA-N
MW348.83 g/mol
LogP3.28
Rot. Bonds7

About N-[(2S)-butan-2-yl]-4-chloro-6-[(4-methoxyphenyl)methylamino]pyrimidine-5-carboxamide

N-[(2S)-butan-2-yl]-4-chloro-6-[(4-methoxyphenyl)methylamino]pyrimidine-5-carboxamide (PubChem CID 134445929) has the molecular formula C17H21ClN4O2 and a molecular weight of 348.83 g/mol. Its IUPAC name is N-[(2S)-butan-2-yl]-4-chloro-6-[(4-methoxyphenyl)methylamino]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[(2S)-butan-2-yl]-4-chloro-6-[(4-methoxyphenyl)methylamino]pyrimidine-5-carboxamide
PubChem CID134445929
Molecular FormulaC17H21ClN4O2
Molecular Weight348.83 g/mol
Exact Mass348.14
IUPAC NameN-[(2S)-butan-2-yl]-4-chloro-6-[(4-methoxyphenyl)methylamino]pyrimidine-5-carboxamide
SMILESCC[C@H](C)NC(=O)c1c(Cl)ncnc1NCc1ccc(OC)cc1
InChIInChI=1S/C17H21ClN4O2/c1-4-11(2)22-17(23)14-15(18)20-10-21-16(14)19-9-12-5-7-13(24-3)8-6-12/h5-8,10-11H,4,9H2,1-3H3,(H,22,23)(H,19,20,21)/t11-/m0/s1
InChIKeyGQXUBBVJYKLRCG-NSHDSACASA-N
XLogP3.28
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.83
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-amino-6-[(4-methoxyphenyl)methylamino]pyrimidine-5-carboxylic acid
CID 118002770
6-chloro-5-(2-chloroethyl)-N-[(4-methoxyphenyl)methyl]pyrimidin-4-amine
CID 118129224
ethyl 5-chloro-6-[(4-methoxyphenyl)methylamino]pyrimidine-4-carboxylate
CID 78358134
N-butan-2-yl-N'-[(4-methoxyphenyl)methyl]-2,2-dimethylpropanediamide
CID 108958180
3-N-butan-2-yl-1-N-[(4-methoxyphenyl)methyl]benzene-1,3-dicarboxamide
CID 109051458
N-butan-2-yl-4-[[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111183764
3-[(4-methoxyphenyl)methylamino]pyrazine-2-carboxylic acid
CID 62710099
N-butan-2-yl-3-(4-methoxyphenyl)propanamide
CID 4681975
N'-[5-amino-6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-3-chlorobenzohydrazide
CID 19142591
2-[2,4-dichloro-6-[(4-methoxyphenyl)methylamino]pyrimidin-5-yl]acetic acid
CID 88922199
N-butan-2-yl-2,4,6-trimethoxybenzamide
CID 110764612
4-chloro-N'-[6-[(4-methoxyphenyl)methylamino]-5-nitropyrimidin-4-yl]benzohydrazide
CID 23494665

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-butan-2-yl]-4-chloro-6-[(4-methoxyphenyl)methylamino]pyrimidine-5-carboxamide?
The IUPAC name of N-[(2S)-butan-2-yl]-4-chloro-6-[(4-methoxyphenyl)methylamino]pyrimidine-5-carboxamide (CID 134445929) is N-[(2S)-butan-2-yl]-4-chloro-6-[(4-methoxyphenyl)methylamino]pyrimidine-5-carboxamide.
What is the SMILES notation for N-[(2S)-butan-2-yl]-4-chloro-6-[(4-methoxyphenyl)methylamino]pyrimidine-5-carboxamide?
The canonical SMILES for N-[(2S)-butan-2-yl]-4-chloro-6-[(4-methoxyphenyl)methylamino]pyrimidine-5-carboxamide is CC[C@H](C)NC(=O)c1c(Cl)ncnc1NCc1ccc(OC)cc1.
What is the InChIKey of N-[(2S)-butan-2-yl]-4-chloro-6-[(4-methoxyphenyl)methylamino]pyrimidine-5-carboxamide?
The InChIKey is GQXUBBVJYKLRCG-NSHDSACASA-N. The full InChI is InChI=1S/C17H21ClN4O2/c1-4-11(2)22-17(23)14-15(18)20-10-21-16(14)19-9-12-5-7-13(24-3)8-6-12/h5-8,10-11H,4,9H2,1-3H3,(H,22,23)(H,19,20,21)/t11-/m0/s1.
What are the key properties of N-[(2S)-butan-2-yl]-4-chloro-6-[(4-methoxyphenyl)methylamino]pyrimidine-5-carboxamide?
N-[(2S)-butan-2-yl]-4-chloro-6-[(4-methoxyphenyl)methylamino]pyrimidine-5-carboxamide has a molecular weight of 348.83 g/mol, XLogP of 3.28, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-butan-2-yl]-4-chloro-6-[(4-methoxyphenyl)methylamino]pyrimidine-5-carboxamide is sourced from PubChem (CID 134445929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).