2-[bis(3-methylbutyl)amino]-6-phenylpyrimidine-4-carboxamide

C21H30N4O — CID 15603891

IUPAC2-[bis(3-methylbutyl)amino]-6-phenylpyrimidine-4-carboxamide
SMILESCC(C)CCN(CCC(C)C)c1nc(C(N)=O)cc(-c2ccccc2)n1
InChIInChI=1S/C21H30N4O/c1-15(2)10-12-25(13-11-16(3)4)21-23-18(14-19(24-21)20(22)26)17-8-6-5-7-9-17/h5-9,14-16H,10-13H2,1-4H3,(H2,22,26)
InChIKeyWQMKMCZHLYQQPV-UHFFFAOYSA-N
MW354.50 g/mol
LogP4.14
Rot. Bonds9

About 2-[bis(3-methylbutyl)amino]-6-phenylpyrimidine-4-carboxamide

2-[bis(3-methylbutyl)amino]-6-phenylpyrimidine-4-carboxamide (PubChem CID 15603891) has the molecular formula C21H30N4O and a molecular weight of 354.50 g/mol. Its IUPAC name is 2-[bis(3-methylbutyl)amino]-6-phenylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-[bis(3-methylbutyl)amino]-6-phenylpyrimidine-4-carboxamide
PubChem CID15603891
Molecular FormulaC21H30N4O
Molecular Weight354.50 g/mol
Exact Mass354.24
IUPAC Name2-[bis(3-methylbutyl)amino]-6-phenylpyrimidine-4-carboxamide
SMILESCC(C)CCN(CCC(C)C)c1nc(C(N)=O)cc(-c2ccccc2)n1
InChIInChI=1S/C21H30N4O/c1-15(2)10-12-25(13-11-16(3)4)21-23-18(14-19(24-21)20(22)26)17-8-6-5-7-9-17/h5-9,14-16H,10-13H2,1-4H3,(H2,22,26)
InChIKeyWQMKMCZHLYQQPV-UHFFFAOYSA-N
XLogP4.14
TPSA72.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.50
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[bis(3-methylbutyl)amino]-6-phenylpyrimidine-4-carboxamide?
The IUPAC name of 2-[bis(3-methylbutyl)amino]-6-phenylpyrimidine-4-carboxamide (CID 15603891) is 2-[bis(3-methylbutyl)amino]-6-phenylpyrimidine-4-carboxamide.
What is the SMILES notation for 2-[bis(3-methylbutyl)amino]-6-phenylpyrimidine-4-carboxamide?
The canonical SMILES for 2-[bis(3-methylbutyl)amino]-6-phenylpyrimidine-4-carboxamide is CC(C)CCN(CCC(C)C)c1nc(C(N)=O)cc(-c2ccccc2)n1.
What is the InChIKey of 2-[bis(3-methylbutyl)amino]-6-phenylpyrimidine-4-carboxamide?
The InChIKey is WQMKMCZHLYQQPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O/c1-15(2)10-12-25(13-11-16(3)4)21-23-18(14-19(24-21)20(22)26)17-8-6-5-7-9-17/h5-9,14-16H,10-13H2,1-4H3,(H2,22,26).
What are the key properties of 2-[bis(3-methylbutyl)amino]-6-phenylpyrimidine-4-carboxamide?
2-[bis(3-methylbutyl)amino]-6-phenylpyrimidine-4-carboxamide has a molecular weight of 354.50 g/mol, XLogP of 4.14, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(3-methylbutyl)amino]-6-phenylpyrimidine-4-carboxamide is sourced from PubChem (CID 15603891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).