methyl 3-[[4-(azepan-1-yl)-6-methylpyrimidin-2-yl]amino]-4-chlorobenzoate

C19H23ClN4O2 — CID 112926627

IUPACmethyl 3-[[4-(azepan-1-yl)-6-methylpyrimidin-2-yl]amino]-4-chlorobenzoate
SMILESCOC(=O)c1ccc(Cl)c(Nc2nc(C)cc(N3CCCCCC3)n2)c1
InChIInChI=1S/C19H23ClN4O2/c1-13-11-17(24-9-5-3-4-6-10-24)23-19(21-13)22-16-12-14(18(25)26-2)7-8-15(16)20/h7-8,11-12H,3-6,9-10H2,1-2H3,(H,21,22,23)
InChIKeyYEJYJZUZPCZQPA-UHFFFAOYSA-N
MW374.87 g/mol
LogP4.35
Rot. Bonds4

About methyl 3-[[4-(azepan-1-yl)-6-methylpyrimidin-2-yl]amino]-4-chlorobenzoate

methyl 3-[[4-(azepan-1-yl)-6-methylpyrimidin-2-yl]amino]-4-chlorobenzoate (PubChem CID 112926627) has the molecular formula C19H23ClN4O2 and a molecular weight of 374.87 g/mol. Its IUPAC name is methyl 3-[[4-(azepan-1-yl)-6-methylpyrimidin-2-yl]amino]-4-chlorobenzoate.

Molecular Properties

Compound Namemethyl 3-[[4-(azepan-1-yl)-6-methylpyrimidin-2-yl]amino]-4-chlorobenzoate
PubChem CID112926627
Molecular FormulaC19H23ClN4O2
Molecular Weight374.87 g/mol
Exact Mass374.15
IUPAC Namemethyl 3-[[4-(azepan-1-yl)-6-methylpyrimidin-2-yl]amino]-4-chlorobenzoate
SMILESCOC(=O)c1ccc(Cl)c(Nc2nc(C)cc(N3CCCCCC3)n2)c1
InChIInChI=1S/C19H23ClN4O2/c1-13-11-17(24-9-5-3-4-6-10-24)23-19(21-13)22-16-12-14(18(25)26-2)7-8-15(16)20/h7-8,11-12H,3-6,9-10H2,1-2H3,(H,21,22,23)
InChIKeyYEJYJZUZPCZQPA-UHFFFAOYSA-N
XLogP4.35
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.87
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 3-[[4-(azepan-1-yl)-6-methylpyrimidin-2-yl]amino]-4-chlorobenzoate with MolForge

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Related Compounds

methyl 4-chloro-3-[(4-cyano-6-methylpyrimidin-2-yl)amino]benzoate
CID 110383554
4-(azepan-1-yl)-N-(3,4-dichlorophenyl)-6-methylpyrimidin-2-amine
CID 112926654
methyl 4-chloro-3-[[4-(4-methylpiperidin-1-yl)pyrimidin-2-yl]amino]benzoate
CID 112885194
methyl 4-chloro-3-[[4-(4-formylpiperazin-1-yl)pyrimidin-2-yl]amino]benzoate
CID 112888629
4-(azepan-1-yl)-N-(4-chloro-2-methoxy-5-methylphenyl)-6-methylpyrimidin-2-amine
CID 112926661
methyl 4-[[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]benzoate
CID 112913902
methyl 3-[[6-(azepan-1-yl)pyridazine-3-carbonyl]amino]-4-chlorobenzoate
CID 109126408
N-(4-chloro-2,5-dimethoxyphenyl)-4-methyl-6-pyrrolidin-1-ylpyrimidin-2-amine
CID 112909403
methyl 4-chloro-3-[[4-(4-fluoroanilino)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112929477
methyl 4-chloro-3-[[2-methyl-6-(3-methylpiperidin-1-yl)pyrimidin-4-yl]amino]benzoate
CID 112876594
methyl 4-[[4-methyl-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]amino]benzoate
CID 112910811
N-(4-chloro-2-methylphenyl)-4-methyl-6-pyrrolidin-1-ylpyrimidin-2-amine
CID 112909339

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-(azepan-1-yl)-6-methylpyrimidin-2-yl]amino]-4-chlorobenzoate?
The IUPAC name of methyl 3-[[4-(azepan-1-yl)-6-methylpyrimidin-2-yl]amino]-4-chlorobenzoate (CID 112926627) is methyl 3-[[4-(azepan-1-yl)-6-methylpyrimidin-2-yl]amino]-4-chlorobenzoate.
What is the SMILES notation for methyl 3-[[4-(azepan-1-yl)-6-methylpyrimidin-2-yl]amino]-4-chlorobenzoate?
The canonical SMILES for methyl 3-[[4-(azepan-1-yl)-6-methylpyrimidin-2-yl]amino]-4-chlorobenzoate is COC(=O)c1ccc(Cl)c(Nc2nc(C)cc(N3CCCCCC3)n2)c1.
What is the InChIKey of methyl 3-[[4-(azepan-1-yl)-6-methylpyrimidin-2-yl]amino]-4-chlorobenzoate?
The InChIKey is YEJYJZUZPCZQPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN4O2/c1-13-11-17(24-9-5-3-4-6-10-24)23-19(21-13)22-16-12-14(18(25)26-2)7-8-15(16)20/h7-8,11-12H,3-6,9-10H2,1-2H3,(H,21,22,23).
What are the key properties of methyl 3-[[4-(azepan-1-yl)-6-methylpyrimidin-2-yl]amino]-4-chlorobenzoate?
methyl 3-[[4-(azepan-1-yl)-6-methylpyrimidin-2-yl]amino]-4-chlorobenzoate has a molecular weight of 374.87 g/mol, XLogP of 4.35, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-(azepan-1-yl)-6-methylpyrimidin-2-yl]amino]-4-chlorobenzoate is sourced from PubChem (CID 112926627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).