methyl 3-[[2-(butan-2-ylamino)-6-methylpyrimidine-4-carbonyl]amino]-4-chlorobenzoate

C18H21ClN4O3 — CID 109321323

IUPACmethyl 3-[[2-(butan-2-ylamino)-6-methylpyrimidine-4-carbonyl]amino]-4-chlorobenzoate
SMILESCCC(C)Nc1nc(C)cc(C(=O)Nc2cc(C(=O)OC)ccc2Cl)n1
InChIInChI=1S/C18H21ClN4O3/c1-5-10(2)20-18-21-11(3)8-15(23-18)16(24)22-14-9-12(17(25)26-4)6-7-13(14)19/h6-10H,5H2,1-4H3,(H,22,24)(H,20,21,23)
InChIKeyBPJBVDUGISLOEK-UHFFFAOYSA-N
MW376.84 g/mol
LogP3.69
Rot. Bonds6

About methyl 3-[[2-(butan-2-ylamino)-6-methylpyrimidine-4-carbonyl]amino]-4-chlorobenzoate

methyl 3-[[2-(butan-2-ylamino)-6-methylpyrimidine-4-carbonyl]amino]-4-chlorobenzoate (PubChem CID 109321323) has the molecular formula C18H21ClN4O3 and a molecular weight of 376.84 g/mol. Its IUPAC name is methyl 3-[[2-(butan-2-ylamino)-6-methylpyrimidine-4-carbonyl]amino]-4-chlorobenzoate.

Molecular Properties

Compound Namemethyl 3-[[2-(butan-2-ylamino)-6-methylpyrimidine-4-carbonyl]amino]-4-chlorobenzoate
PubChem CID109321323
Molecular FormulaC18H21ClN4O3
Molecular Weight376.84 g/mol
Exact Mass376.13
IUPAC Namemethyl 3-[[2-(butan-2-ylamino)-6-methylpyrimidine-4-carbonyl]amino]-4-chlorobenzoate
SMILESCCC(C)Nc1nc(C)cc(C(=O)Nc2cc(C(=O)OC)ccc2Cl)n1
InChIInChI=1S/C18H21ClN4O3/c1-5-10(2)20-18-21-11(3)8-15(23-18)16(24)22-14-9-12(17(25)26-4)6-7-13(14)19/h6-10H,5H2,1-4H3,(H,22,24)(H,20,21,23)
InChIKeyBPJBVDUGISLOEK-UHFFFAOYSA-N
XLogP3.69
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.84
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 3-[[2-(butan-2-ylamino)-6-methylpyrimidine-4-carbonyl]amino]-4-chlorobenzoate with MolForge

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Related Compounds

methyl 4-chloro-3-[[6-methyl-2-(3-methylbutylamino)pyrimidine-4-carbonyl]amino]benzoate
CID 109333151
methyl 3-[[6-(butan-2-ylamino)pyrimidine-4-carbonyl]amino]-4-chlorobenzoate
CID 109340717
N-(4-acetylphenyl)-2-(butan-2-ylamino)-6-methylpyrimidine-4-carboxamide
CID 109321317
2-(butan-2-ylamino)-N-(4-ethylphenyl)-6-methylpyrimidine-4-carboxamide
CID 109321277
2-(butan-2-ylamino)-N-(2,6-dimethylphenyl)-6-methylpyrimidine-4-carboxamide
CID 109321274
2-(butan-2-ylamino)-N-(2-chloro-4,6-dimethylphenyl)-6-methylpyrimidine-4-carboxamide
CID 109321297
N-[2-chloro-5-(trifluoromethyl)phenyl]-6-methyl-2-(propan-2-ylamino)pyrimidine-4-carboxamide
CID 109319403
2-(butan-2-ylamino)-6-methyl-N-(2,4,6-trimethylphenyl)pyrimidine-4-carboxamide
CID 109321282
2-(butan-2-ylamino)-6-methyl-N-[4-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide
CID 109321315
2-(butan-2-ylamino)-6-methyl-N-(5-methyl-1,2-oxazol-3-yl)pyrimidine-4-carboxamide
CID 109321368
2-(butan-2-ylamino)-6-methyl-N-propylpyrimidine-4-carboxamide
CID 109319063
methyl 4-chloro-3-(3-methylpentan-2-ylamino)benzoate
CID 43714697

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(butan-2-ylamino)-6-methylpyrimidine-4-carbonyl]amino]-4-chlorobenzoate?
The IUPAC name of methyl 3-[[2-(butan-2-ylamino)-6-methylpyrimidine-4-carbonyl]amino]-4-chlorobenzoate (CID 109321323) is methyl 3-[[2-(butan-2-ylamino)-6-methylpyrimidine-4-carbonyl]amino]-4-chlorobenzoate.
What is the SMILES notation for methyl 3-[[2-(butan-2-ylamino)-6-methylpyrimidine-4-carbonyl]amino]-4-chlorobenzoate?
The canonical SMILES for methyl 3-[[2-(butan-2-ylamino)-6-methylpyrimidine-4-carbonyl]amino]-4-chlorobenzoate is CCC(C)Nc1nc(C)cc(C(=O)Nc2cc(C(=O)OC)ccc2Cl)n1.
What is the InChIKey of methyl 3-[[2-(butan-2-ylamino)-6-methylpyrimidine-4-carbonyl]amino]-4-chlorobenzoate?
The InChIKey is BPJBVDUGISLOEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN4O3/c1-5-10(2)20-18-21-11(3)8-15(23-18)16(24)22-14-9-12(17(25)26-4)6-7-13(14)19/h6-10H,5H2,1-4H3,(H,22,24)(H,20,21,23).
What are the key properties of methyl 3-[[2-(butan-2-ylamino)-6-methylpyrimidine-4-carbonyl]amino]-4-chlorobenzoate?
methyl 3-[[2-(butan-2-ylamino)-6-methylpyrimidine-4-carbonyl]amino]-4-chlorobenzoate has a molecular weight of 376.84 g/mol, XLogP of 3.69, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(butan-2-ylamino)-6-methylpyrimidine-4-carbonyl]amino]-4-chlorobenzoate is sourced from PubChem (CID 109321323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).