methyl 5-chloro-2-cyclopropyl-6-[(2-methyl-1-phenylpropyl)amino]pyrimidine-4-carboxylate

C19H22ClN3O2 — CID 140564379

IUPACmethyl 5-chloro-2-cyclopropyl-6-[(2-methyl-1-phenylpropyl)amino]pyrimidine-4-carboxylate
SMILESCOC(=O)c1nc(C2CC2)nc(NC(c2ccccc2)C(C)C)c1Cl
InChIInChI=1S/C19H22ClN3O2/c1-11(2)15(12-7-5-4-6-8-12)21-18-14(20)16(19(24)25-3)22-17(23-18)13-9-10-13/h4-8,11,13,15H,9-10H2,1-3H3,(H,21,22,23)
InChIKeyJXRPCXVKTSWGGW-UHFFFAOYSA-N
MW359.86 g/mol
LogP4.60
Rot. Bonds6

About methyl 5-chloro-2-cyclopropyl-6-[(2-methyl-1-phenylpropyl)amino]pyrimidine-4-carboxylate

methyl 5-chloro-2-cyclopropyl-6-[(2-methyl-1-phenylpropyl)amino]pyrimidine-4-carboxylate (PubChem CID 140564379) has the molecular formula C19H22ClN3O2 and a molecular weight of 359.86 g/mol. Its IUPAC name is methyl 5-chloro-2-cyclopropyl-6-[(2-methyl-1-phenylpropyl)amino]pyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-chloro-2-cyclopropyl-6-[(2-methyl-1-phenylpropyl)amino]pyrimidine-4-carboxylate
PubChem CID140564379
Molecular FormulaC19H22ClN3O2
Molecular Weight359.86 g/mol
Exact Mass359.14
IUPAC Namemethyl 5-chloro-2-cyclopropyl-6-[(2-methyl-1-phenylpropyl)amino]pyrimidine-4-carboxylate
SMILESCOC(=O)c1nc(C2CC2)nc(NC(c2ccccc2)C(C)C)c1Cl
InChIInChI=1S/C19H22ClN3O2/c1-11(2)15(12-7-5-4-6-8-12)21-18-14(20)16(19(24)25-3)22-17(23-18)13-9-10-13/h4-8,11,13,15H,9-10H2,1-3H3,(H,21,22,23)
InChIKeyJXRPCXVKTSWGGW-UHFFFAOYSA-N
XLogP4.60
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.86
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-2-cyclopropyl-6-[(2-methyl-1-phenylpropyl)amino]pyrimidine-4-carboxylate?
The IUPAC name of methyl 5-chloro-2-cyclopropyl-6-[(2-methyl-1-phenylpropyl)amino]pyrimidine-4-carboxylate (CID 140564379) is methyl 5-chloro-2-cyclopropyl-6-[(2-methyl-1-phenylpropyl)amino]pyrimidine-4-carboxylate.
What is the SMILES notation for methyl 5-chloro-2-cyclopropyl-6-[(2-methyl-1-phenylpropyl)amino]pyrimidine-4-carboxylate?
The canonical SMILES for methyl 5-chloro-2-cyclopropyl-6-[(2-methyl-1-phenylpropyl)amino]pyrimidine-4-carboxylate is COC(=O)c1nc(C2CC2)nc(NC(c2ccccc2)C(C)C)c1Cl.
What is the InChIKey of methyl 5-chloro-2-cyclopropyl-6-[(2-methyl-1-phenylpropyl)amino]pyrimidine-4-carboxylate?
The InChIKey is JXRPCXVKTSWGGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN3O2/c1-11(2)15(12-7-5-4-6-8-12)21-18-14(20)16(19(24)25-3)22-17(23-18)13-9-10-13/h4-8,11,13,15H,9-10H2,1-3H3,(H,21,22,23).
What are the key properties of methyl 5-chloro-2-cyclopropyl-6-[(2-methyl-1-phenylpropyl)amino]pyrimidine-4-carboxylate?
methyl 5-chloro-2-cyclopropyl-6-[(2-methyl-1-phenylpropyl)amino]pyrimidine-4-carboxylate has a molecular weight of 359.86 g/mol, XLogP of 4.60, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloro-2-cyclopropyl-6-[(2-methyl-1-phenylpropyl)amino]pyrimidine-4-carboxylate is sourced from PubChem (CID 140564379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).