4-[methyl-(1-methylpiperidin-4-yl)amino]-2-(3-methylphenyl)-N-propylpyrimidine-5-carboxamide

C22H31N5O — CID 42670942

IUPAC4-[methyl-(1-methylpiperidin-4-yl)amino]-2-(3-methylphenyl)-N-propylpyrimidine-5-carboxamide
SMILESCCCNC(=O)c1cnc(-c2cccc(C)c2)nc1N(C)C1CCN(C)CC1
InChIInChI=1S/C22H31N5O/c1-5-11-23-22(28)19-15-24-20(17-8-6-7-16(2)14-17)25-21(19)27(4)18-9-12-26(3)13-10-18/h6-8,14-15,18H,5,9-13H2,1-4H3,(H,23,28)
InChIKeyXWTCBECVVNKJJN-UHFFFAOYSA-N
MW381.52 g/mol
LogP3.12
Rot. Bonds6

About 4-[methyl-(1-methylpiperidin-4-yl)amino]-2-(3-methylphenyl)-N-propylpyrimidine-5-carboxamide

4-[methyl-(1-methylpiperidin-4-yl)amino]-2-(3-methylphenyl)-N-propylpyrimidine-5-carboxamide (PubChem CID 42670942) has the molecular formula C22H31N5O and a molecular weight of 381.52 g/mol. Its IUPAC name is 4-[methyl-(1-methylpiperidin-4-yl)amino]-2-(3-methylphenyl)-N-propylpyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-[methyl-(1-methylpiperidin-4-yl)amino]-2-(3-methylphenyl)-N-propylpyrimidine-5-carboxamide
PubChem CID42670942
Molecular FormulaC22H31N5O
Molecular Weight381.52 g/mol
Exact Mass381.25
IUPAC Name4-[methyl-(1-methylpiperidin-4-yl)amino]-2-(3-methylphenyl)-N-propylpyrimidine-5-carboxamide
SMILESCCCNC(=O)c1cnc(-c2cccc(C)c2)nc1N(C)C1CCN(C)CC1
InChIInChI=1S/C22H31N5O/c1-5-11-23-22(28)19-15-24-20(17-8-6-7-16(2)14-17)25-21(19)27(4)18-9-12-26(3)13-10-18/h6-8,14-15,18H,5,9-13H2,1-4H3,(H,23,28)
InChIKeyXWTCBECVVNKJJN-UHFFFAOYSA-N
XLogP3.12
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[methyl-(1-methylpiperidin-4-yl)amino]-2-(3-methylphenyl)-N-propylpyrimidine-5-carboxamide?
The IUPAC name of 4-[methyl-(1-methylpiperidin-4-yl)amino]-2-(3-methylphenyl)-N-propylpyrimidine-5-carboxamide (CID 42670942) is 4-[methyl-(1-methylpiperidin-4-yl)amino]-2-(3-methylphenyl)-N-propylpyrimidine-5-carboxamide.
What is the SMILES notation for 4-[methyl-(1-methylpiperidin-4-yl)amino]-2-(3-methylphenyl)-N-propylpyrimidine-5-carboxamide?
The canonical SMILES for 4-[methyl-(1-methylpiperidin-4-yl)amino]-2-(3-methylphenyl)-N-propylpyrimidine-5-carboxamide is CCCNC(=O)c1cnc(-c2cccc(C)c2)nc1N(C)C1CCN(C)CC1.
What is the InChIKey of 4-[methyl-(1-methylpiperidin-4-yl)amino]-2-(3-methylphenyl)-N-propylpyrimidine-5-carboxamide?
The InChIKey is XWTCBECVVNKJJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O/c1-5-11-23-22(28)19-15-24-20(17-8-6-7-16(2)14-17)25-21(19)27(4)18-9-12-26(3)13-10-18/h6-8,14-15,18H,5,9-13H2,1-4H3,(H,23,28).
What are the key properties of 4-[methyl-(1-methylpiperidin-4-yl)amino]-2-(3-methylphenyl)-N-propylpyrimidine-5-carboxamide?
4-[methyl-(1-methylpiperidin-4-yl)amino]-2-(3-methylphenyl)-N-propylpyrimidine-5-carboxamide has a molecular weight of 381.52 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl-(1-methylpiperidin-4-yl)amino]-2-(3-methylphenyl)-N-propylpyrimidine-5-carboxamide is sourced from PubChem (CID 42670942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).