N-[[4-[[(2S)-butan-2-yl]carbamoyl]phenyl]methyl]-5-chloropyrimidine-4-carboxamide

C17H19ClN4O2 — CID 97221494

IUPACN-[[4-[[(2S)-butan-2-yl]carbamoyl]phenyl]methyl]-5-chloropyrimidine-4-carboxamide
SMILESCC[C@H](C)NC(=O)c1ccc(CNC(=O)c2ncncc2Cl)cc1
InChIInChI=1S/C17H19ClN4O2/c1-3-11(2)22-16(23)13-6-4-12(5-7-13)8-20-17(24)15-14(18)9-19-10-21-15/h4-7,9-11H,3,8H2,1-2H3,(H,20,24)(H,22,23)/t11-/m0/s1
InChIKeySZRUCJSCNDYRAS-NSHDSACASA-N
MW346.82 g/mol
LogP2.59
Rot. Bonds6

About N-[[4-[[(2S)-butan-2-yl]carbamoyl]phenyl]methyl]-5-chloropyrimidine-4-carboxamide

N-[[4-[[(2S)-butan-2-yl]carbamoyl]phenyl]methyl]-5-chloropyrimidine-4-carboxamide (PubChem CID 97221494) has the molecular formula C17H19ClN4O2 and a molecular weight of 346.82 g/mol. Its IUPAC name is N-[[4-[[(2S)-butan-2-yl]carbamoyl]phenyl]methyl]-5-chloropyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[[4-[[(2S)-butan-2-yl]carbamoyl]phenyl]methyl]-5-chloropyrimidine-4-carboxamide
PubChem CID97221494
Molecular FormulaC17H19ClN4O2
Molecular Weight346.82 g/mol
Exact Mass346.12
IUPAC NameN-[[4-[[(2S)-butan-2-yl]carbamoyl]phenyl]methyl]-5-chloropyrimidine-4-carboxamide
SMILESCC[C@H](C)NC(=O)c1ccc(CNC(=O)c2ncncc2Cl)cc1
InChIInChI=1S/C17H19ClN4O2/c1-3-11(2)22-16(23)13-6-4-12(5-7-13)8-20-17(24)15-14(18)9-19-10-21-15/h4-7,9-11H,3,8H2,1-2H3,(H,20,24)(H,22,23)/t11-/m0/s1
InChIKeySZRUCJSCNDYRAS-NSHDSACASA-N
XLogP2.59
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.82
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[(4-bromobenzoyl)amino]methyl]-N-butan-2-ylbenzamide
CID 4278402
N-[[4-[[(2S)-butan-2-yl]carbamoyl]phenyl]methyl]-5-methylfuran-2-carboxamide
CID 94197302
N-[[4-(butan-2-ylcarbamoyl)phenyl]methyl]furan-2-carboxamide
CID 47043267
N-[[4-[[(2R)-butan-2-yl]carbamoyl]phenyl]methyl]thiophene-3-carboxamide
CID 94197249
N-[[4-[[(2S)-butan-2-yl]carbamoyl]phenyl]methyl]furan-2-carboxamide
CID 94197370
N-[[4-[[(2R)-butan-2-yl]carbamoyl]phenyl]methyl]-3-methyl-1,2-oxazole-5-carboxamide
CID 94197268
N-[[4-(butan-2-ylcarbamoyl)phenyl]methyl]-5-nitrofuran-2-carboxamide
CID 51082850
N-[[4-[[(2S)-butan-2-yl]carbamoyl]phenyl]methyl]-3-chloro-5-ethoxy-4-propoxybenzamide
CID 51954145
N-[[4-[[(2R)-butan-2-yl]carbamoyl]phenyl]methyl]-2-methylfuran-3-carboxamide
CID 94183070
N-butan-2-yl-4-[[[N'-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]methyl]benzamide
CID 111705455
5-N-[(2S)-butan-2-yl]-2-N-[(2R)-butan-2-yl]pyridine-2,5-dicarboxamide
CID 844981
2-N,5-N-bis[(2S)-butan-2-yl]pyridine-2,5-dicarboxamide
CID 844984

Frequently Asked Questions

What is the IUPAC name of N-[[4-[[(2S)-butan-2-yl]carbamoyl]phenyl]methyl]-5-chloropyrimidine-4-carboxamide?
The IUPAC name of N-[[4-[[(2S)-butan-2-yl]carbamoyl]phenyl]methyl]-5-chloropyrimidine-4-carboxamide (CID 97221494) is N-[[4-[[(2S)-butan-2-yl]carbamoyl]phenyl]methyl]-5-chloropyrimidine-4-carboxamide.
What is the SMILES notation for N-[[4-[[(2S)-butan-2-yl]carbamoyl]phenyl]methyl]-5-chloropyrimidine-4-carboxamide?
The canonical SMILES for N-[[4-[[(2S)-butan-2-yl]carbamoyl]phenyl]methyl]-5-chloropyrimidine-4-carboxamide is CC[C@H](C)NC(=O)c1ccc(CNC(=O)c2ncncc2Cl)cc1.
What is the InChIKey of N-[[4-[[(2S)-butan-2-yl]carbamoyl]phenyl]methyl]-5-chloropyrimidine-4-carboxamide?
The InChIKey is SZRUCJSCNDYRAS-NSHDSACASA-N. The full InChI is InChI=1S/C17H19ClN4O2/c1-3-11(2)22-16(23)13-6-4-12(5-7-13)8-20-17(24)15-14(18)9-19-10-21-15/h4-7,9-11H,3,8H2,1-2H3,(H,20,24)(H,22,23)/t11-/m0/s1.
What are the key properties of N-[[4-[[(2S)-butan-2-yl]carbamoyl]phenyl]methyl]-5-chloropyrimidine-4-carboxamide?
N-[[4-[[(2S)-butan-2-yl]carbamoyl]phenyl]methyl]-5-chloropyrimidine-4-carboxamide has a molecular weight of 346.82 g/mol, XLogP of 2.59, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[[(2S)-butan-2-yl]carbamoyl]phenyl]methyl]-5-chloropyrimidine-4-carboxamide is sourced from PubChem (CID 97221494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).