2-(azetidin-1-yl)-6-phenylpyrimidine-4-carboxamide;2-(3,5-dimethylpiperidin-1-yl)-6-phenylpyrimidine-4-carboxamide;2-(3-methylpiperidin-1-yl)-6-phenylpyrimidine-4-carboxamide

C49H56N12O3 — CID 159403678

IUPAC2-(azetidin-1-yl)-6-phenylpyrimidine-4-carboxamide;2-(3,5-dimethylpiperidin-1-yl)-6-phenylpyrimidine-4-carboxamide;2-(3-methylpiperidin-1-yl)-6-phenylpyrimidine-4-carboxamide
SMILESCC1CC(C)CN(c2nc(C(N)=O)cc(-c3ccccc3)n2)C1.CC1CCCN(c2nc(C(N)=O)cc(-c3ccccc3)n2)C1.NC(=O)c1cc(-c2ccccc2)nc(N2CCC2)n1
InChIInChI=1S/C18H22N4O.C17H20N4O.C14H14N4O/c1-12-8-13(2)11-22(10-12)18-20-15(9-16(21-18)17(19)23)14-6-4-3-5-7-14;1-12-6-5-9-21(11-12)17-19-14(10-15(20-17)16(18)22)13-7-3-2-4-8-13;15-13(19)12-9-11(10-5-2-1-3-6-10)16-14(17-12)18-7-4-8-18/h3-7,9,12-13H,8,10-11H2,1-2H3,(H2,19,23);2-4,7-8,10,12H,5-6,9,11H2,1H3,(H2,18,22);1-3,5-6,9H,4,7-8H2,(H2,15,19)
InChIKeyLNRGVTZSROMRLS-UHFFFAOYSA-N
MW861.07 g/mol
LogP6.66
Rot. Bonds9

About 2-(azetidin-1-yl)-6-phenylpyrimidine-4-carboxamide;2-(3,5-dimethylpiperidin-1-yl)-6-phenylpyrimidine-4-carboxamide;2-(3-methylpiperidin-1-yl)-6-phenylpyrimidine-4-carboxamide

2-(azetidin-1-yl)-6-phenylpyrimidine-4-carboxamide;2-(3,5-dimethylpiperidin-1-yl)-6-phenylpyrimidine-4-carboxamide;2-(3-methylpiperidin-1-yl)-6-phenylpyrimidine-4-carboxamide (PubChem CID 159403678) has the molecular formula C49H56N12O3 and a molecular weight of 861.07 g/mol. Its IUPAC name is 2-(azetidin-1-yl)-6-phenylpyrimidine-4-carboxamide;2-(3,5-dimethylpiperidin-1-yl)-6-phenylpyrimidine-4-carboxamide;2-(3-methylpiperidin-1-yl)-6-phenylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-(azetidin-1-yl)-6-phenylpyrimidine-4-carboxamide;2-(3,5-dimethylpiperidin-1-yl)-6-phenylpyrimidine-4-carboxamide;2-(3-methylpiperidin-1-yl)-6-phenylpyrimidine-4-carboxamide
PubChem CID159403678
Molecular FormulaC49H56N12O3
Molecular Weight861.07 g/mol
Exact Mass860.46
IUPAC Name2-(azetidin-1-yl)-6-phenylpyrimidine-4-carboxamide;2-(3,5-dimethylpiperidin-1-yl)-6-phenylpyrimidine-4-carboxamide;2-(3-methylpiperidin-1-yl)-6-phenylpyrimidine-4-carboxamide
SMILESCC1CC(C)CN(c2nc(C(N)=O)cc(-c3ccccc3)n2)C1.CC1CCCN(c2nc(C(N)=O)cc(-c3ccccc3)n2)C1.NC(=O)c1cc(-c2ccccc2)nc(N2CCC2)n1
InChIInChI=1S/C18H22N4O.C17H20N4O.C14H14N4O/c1-12-8-13(2)11-22(10-12)18-20-15(9-16(21-18)17(19)23)14-6-4-3-5-7-14;1-12-6-5-9-21(11-12)17-19-14(10-15(20-17)16(18)22)13-7-3-2-4-8-13;15-13(19)12-9-11(10-5-2-1-3-6-10)16-14(17-12)18-7-4-8-18/h3-7,9,12-13H,8,10-11H2,1-2H3,(H2,19,23);2-4,7-8,10,12H,5-6,9,11H2,1H3,(H2,18,22);1-3,5-6,9H,4,7-8H2,(H2,15,19)
InChIKeyLNRGVTZSROMRLS-UHFFFAOYSA-N
XLogP6.66
TPSA216.33 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500861.07
LogP ≤ 56.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 2-(azetidin-1-yl)-6-phenylpyrimidine-4-carboxamide;2-(3,5-dimethylpiperidin-1-yl)-6-phenylpyrimidine-4-carboxamide;2-(3-methylpiperidin-1-yl)-6-phenylpyrimidine-4-carboxamide?
The IUPAC name of 2-(azetidin-1-yl)-6-phenylpyrimidine-4-carboxamide;2-(3,5-dimethylpiperidin-1-yl)-6-phenylpyrimidine-4-carboxamide;2-(3-methylpiperidin-1-yl)-6-phenylpyrimidine-4-carboxamide (CID 159403678) is 2-(azetidin-1-yl)-6-phenylpyrimidine-4-carboxamide;2-(3,5-dimethylpiperidin-1-yl)-6-phenylpyrimidine-4-carboxamide;2-(3-methylpiperidin-1-yl)-6-phenylpyrimidine-4-carboxamide.
What is the SMILES notation for 2-(azetidin-1-yl)-6-phenylpyrimidine-4-carboxamide;2-(3,5-dimethylpiperidin-1-yl)-6-phenylpyrimidine-4-carboxamide;2-(3-methylpiperidin-1-yl)-6-phenylpyrimidine-4-carboxamide?
The canonical SMILES for 2-(azetidin-1-yl)-6-phenylpyrimidine-4-carboxamide;2-(3,5-dimethylpiperidin-1-yl)-6-phenylpyrimidine-4-carboxamide;2-(3-methylpiperidin-1-yl)-6-phenylpyrimidine-4-carboxamide is CC1CC(C)CN(c2nc(C(N)=O)cc(-c3ccccc3)n2)C1.CC1CCCN(c2nc(C(N)=O)cc(-c3ccccc3)n2)C1.NC(=O)c1cc(-c2ccccc2)nc(N2CCC2)n1.
What is the InChIKey of 2-(azetidin-1-yl)-6-phenylpyrimidine-4-carboxamide;2-(3,5-dimethylpiperidin-1-yl)-6-phenylpyrimidine-4-carboxamide;2-(3-methylpiperidin-1-yl)-6-phenylpyrimidine-4-carboxamide?
The InChIKey is LNRGVTZSROMRLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O.C17H20N4O.C14H14N4O/c1-12-8-13(2)11-22(10-12)18-20-15(9-16(21-18)17(19)23)14-6-4-3-5-7-14;1-12-6-5-9-21(11-12)17-19-14(10-15(20-17)16(18)22)13-7-3-2-4-8-13;15-13(19)12-9-11(10-5-2-1-3-6-10)16-14(17-12)18-7-4-8-18/h3-7,9,12-13H,8,10-11H2,1-2H3,(H2,19,23);2-4,7-8,10,12H,5-6,9,11H2,1H3,(H2,18,22);1-3,5-6,9H,4,7-8H2,(H2,15,19).
What are the key properties of 2-(azetidin-1-yl)-6-phenylpyrimidine-4-carboxamide;2-(3,5-dimethylpiperidin-1-yl)-6-phenylpyrimidine-4-carboxamide;2-(3-methylpiperidin-1-yl)-6-phenylpyrimidine-4-carboxamide?
2-(azetidin-1-yl)-6-phenylpyrimidine-4-carboxamide;2-(3,5-dimethylpiperidin-1-yl)-6-phenylpyrimidine-4-carboxamide;2-(3-methylpiperidin-1-yl)-6-phenylpyrimidine-4-carboxamide has a molecular weight of 861.07 g/mol, XLogP of 6.66, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azetidin-1-yl)-6-phenylpyrimidine-4-carboxamide;2-(3,5-dimethylpiperidin-1-yl)-6-phenylpyrimidine-4-carboxamide;2-(3-methylpiperidin-1-yl)-6-phenylpyrimidine-4-carboxamide is sourced from PubChem (CID 159403678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).