3-[[(2R)-1-amino-1-oxobutan-2-yl]amino]-5-(3-chloro-4-methoxyanilino)-1,2,4-triazine-6-carboxamide

C15H18ClN7O3 — CID 118097618

IUPAC3-[[(2R)-1-amino-1-oxobutan-2-yl]amino]-5-(3-chloro-4-methoxyanilino)-1,2,4-triazine-6-carboxamide
SMILESCC[C@@H](Nc1nnc(C(N)=O)c(Nc2ccc(OC)c(Cl)c2)n1)C(N)=O
InChIInChI=1S/C15H18ClN7O3/c1-3-9(12(17)24)20-15-21-14(11(13(18)25)22-23-15)19-7-4-5-10(26-2)8(16)6-7/h4-6,9H,3H2,1-2H3,(H2,17,24)(H2,18,25)(H2,19,20,21,23)/t9-/m1/s1
InChIKeyOHQQKBQZIHVMKA-SECBINFHSA-N
MW379.81 g/mol
LogP1.05
Rot. Bonds8

About 3-[[(2R)-1-amino-1-oxobutan-2-yl]amino]-5-(3-chloro-4-methoxyanilino)-1,2,4-triazine-6-carboxamide

3-[[(2R)-1-amino-1-oxobutan-2-yl]amino]-5-(3-chloro-4-methoxyanilino)-1,2,4-triazine-6-carboxamide (PubChem CID 118097618) has the molecular formula C15H18ClN7O3 and a molecular weight of 379.81 g/mol. Its IUPAC name is 3-[[(2R)-1-amino-1-oxobutan-2-yl]amino]-5-(3-chloro-4-methoxyanilino)-1,2,4-triazine-6-carboxamide.

Molecular Properties

Compound Name3-[[(2R)-1-amino-1-oxobutan-2-yl]amino]-5-(3-chloro-4-methoxyanilino)-1,2,4-triazine-6-carboxamide
PubChem CID118097618
Molecular FormulaC15H18ClN7O3
Molecular Weight379.81 g/mol
Exact Mass379.12
IUPAC Name3-[[(2R)-1-amino-1-oxobutan-2-yl]amino]-5-(3-chloro-4-methoxyanilino)-1,2,4-triazine-6-carboxamide
SMILESCC[C@@H](Nc1nnc(C(N)=O)c(Nc2ccc(OC)c(Cl)c2)n1)C(N)=O
InChIInChI=1S/C15H18ClN7O3/c1-3-9(12(17)24)20-15-21-14(11(13(18)25)22-23-15)19-7-4-5-10(26-2)8(16)6-7/h4-6,9H,3H2,1-2H3,(H2,17,24)(H2,18,25)(H2,19,20,21,23)/t9-/m1/s1
InChIKeyOHQQKBQZIHVMKA-SECBINFHSA-N
XLogP1.05
TPSA158.14 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.81
LogP ≤ 51.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

3-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-5-(3,4-dichloroanilino)-1,2,4-triazine-6-carboxamide
CID 72704858
3-[[(2R)-1-amino-1-oxobutan-2-yl]amino]-5-(3-methylanilino)-1,2,4-triazine-6-carboxamide
CID 118097526
3-[[(2R)-1-amino-1-oxobutan-2-yl]amino]-5-(1,3-benzothiazol-5-ylamino)-1,2,4-triazine-6-carboxamide
CID 140627277
3-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-5-(1H-indol-6-ylamino)-1,2,4-triazine-6-carboxamide
CID 118097876
3-[[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-5-(quinolin-6-ylamino)-1,2,4-triazine-6-carboxamide
CID 72705614
2-(4-methoxyanilino)butanamide
CID 61005469
N-(3-chloro-4-methoxyphenyl)butanamide
CID 875969
ethyl N-[4-(3-chloro-4-methoxyanilino)phenyl]carbamate
CID 112987218
2-(4-chloro-2-methoxy-5-methylanilino)butanamide
CID 55133159
4-N-(3-chloro-4-methoxyphenyl)-5-methyl-2-propylpyrimidine-4,6-diamine
CID 80976999
ethyl 4-[3-(3-chloro-4-methoxyanilino)-1,2,4-triazin-5-yl]piperazine-1-carboxylate
CID 112957047
2-amino-N-(3-chloro-4-methoxyphenyl)-3-methylpentanamide
CID 24707805

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R)-1-amino-1-oxobutan-2-yl]amino]-5-(3-chloro-4-methoxyanilino)-1,2,4-triazine-6-carboxamide?
The IUPAC name of 3-[[(2R)-1-amino-1-oxobutan-2-yl]amino]-5-(3-chloro-4-methoxyanilino)-1,2,4-triazine-6-carboxamide (CID 118097618) is 3-[[(2R)-1-amino-1-oxobutan-2-yl]amino]-5-(3-chloro-4-methoxyanilino)-1,2,4-triazine-6-carboxamide.
What is the SMILES notation for 3-[[(2R)-1-amino-1-oxobutan-2-yl]amino]-5-(3-chloro-4-methoxyanilino)-1,2,4-triazine-6-carboxamide?
The canonical SMILES for 3-[[(2R)-1-amino-1-oxobutan-2-yl]amino]-5-(3-chloro-4-methoxyanilino)-1,2,4-triazine-6-carboxamide is CC[C@@H](Nc1nnc(C(N)=O)c(Nc2ccc(OC)c(Cl)c2)n1)C(N)=O.
What is the InChIKey of 3-[[(2R)-1-amino-1-oxobutan-2-yl]amino]-5-(3-chloro-4-methoxyanilino)-1,2,4-triazine-6-carboxamide?
The InChIKey is OHQQKBQZIHVMKA-SECBINFHSA-N. The full InChI is InChI=1S/C15H18ClN7O3/c1-3-9(12(17)24)20-15-21-14(11(13(18)25)22-23-15)19-7-4-5-10(26-2)8(16)6-7/h4-6,9H,3H2,1-2H3,(H2,17,24)(H2,18,25)(H2,19,20,21,23)/t9-/m1/s1.
What are the key properties of 3-[[(2R)-1-amino-1-oxobutan-2-yl]amino]-5-(3-chloro-4-methoxyanilino)-1,2,4-triazine-6-carboxamide?
3-[[(2R)-1-amino-1-oxobutan-2-yl]amino]-5-(3-chloro-4-methoxyanilino)-1,2,4-triazine-6-carboxamide has a molecular weight of 379.81 g/mol, XLogP of 1.05, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R)-1-amino-1-oxobutan-2-yl]amino]-5-(3-chloro-4-methoxyanilino)-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 118097618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).