(1R,3S,5R)-N-(4-methyl-3-pyrimidin-2-ylphenyl)-2-pyrimidin-2-yl-2-azabicyclo[3.1.0]hexane-3-carboxamide

C21H20N6O — CID 169176325

IUPAC(1R,3S,5R)-N-(4-methyl-3-pyrimidin-2-ylphenyl)-2-pyrimidin-2-yl-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCc1ccc(NC(=O)[C@@H]2C[C@H]3C[C@H]3N2c2ncccn2)cc1-c1ncccn1
InChIInChI=1S/C21H20N6O/c1-13-4-5-15(12-16(13)19-22-6-2-7-23-19)26-20(28)18-11-14-10-17(14)27(18)21-24-8-3-9-25-21/h2-9,12,14,17-18H,10-11H2,1H3,(H,26,28)/t14-,17-,18+/m1/s1
InChIKeyJKWZEKKGRBCXAI-OLMNPRSZSA-N
MW372.43 g/mol
LogP2.85
Rot. Bonds4

About (1R,3S,5R)-N-(4-methyl-3-pyrimidin-2-ylphenyl)-2-pyrimidin-2-yl-2-azabicyclo[3.1.0]hexane-3-carboxamide

(1R,3S,5R)-N-(4-methyl-3-pyrimidin-2-ylphenyl)-2-pyrimidin-2-yl-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 169176325) has the molecular formula C21H20N6O and a molecular weight of 372.43 g/mol. Its IUPAC name is (1R,3S,5R)-N-(4-methyl-3-pyrimidin-2-ylphenyl)-2-pyrimidin-2-yl-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S,5R)-N-(4-methyl-3-pyrimidin-2-ylphenyl)-2-pyrimidin-2-yl-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID169176325
Molecular FormulaC21H20N6O
Molecular Weight372.43 g/mol
Exact Mass372.17
IUPAC Name(1R,3S,5R)-N-(4-methyl-3-pyrimidin-2-ylphenyl)-2-pyrimidin-2-yl-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCc1ccc(NC(=O)[C@@H]2C[C@H]3C[C@H]3N2c2ncccn2)cc1-c1ncccn1
InChIInChI=1S/C21H20N6O/c1-13-4-5-15(12-16(13)19-22-6-2-7-23-19)26-20(28)18-11-14-10-17(14)27(18)21-24-8-3-9-25-21/h2-9,12,14,17-18H,10-11H2,1H3,(H,26,28)/t14-,17-,18+/m1/s1
InChIKeyJKWZEKKGRBCXAI-OLMNPRSZSA-N
XLogP2.85
TPSA83.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(1R,3R,5R)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-2-pyrimidin-2-yl-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 169176239
(5S)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-2-(1,2,4-triazin-3-yl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 169176237
(1S,3S,5S)-2-(6-chloro-1,2,4-triazin-3-yl)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 176763888
(1S,3R,5S)-2-(6-chloro-1,2,4-triazin-3-yl)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 176763996
(1S,3S,5S)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-2-pyrazin-2-yl-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 176763923
(1R,3R,5R)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-2-(3-methylsulfanyl-1,2,4-triazin-6-yl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 169176699
(1S,3S,5S)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-2-(3-methylsulfanyl-1,2,4-triazin-6-yl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 176763989
(7R)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-7-methyl-2-pyrimidin-2-yl-2-azabicyclo[4.1.0]heptane-3-carboxamide
CID 169175899
(2R,4S)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-4-methyl-1-pyrimidin-2-ylpyrrolidine-2-carboxamide
CID 169176187
(2S,5R)-5-cyclopropyl-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-1-pyridin-2-ylpyrrolidine-2-carboxamide
CID 169176226
tert-butyl (1R,3R,5R)-3-[[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 169177049
N-(4-methyl-3-pyrimidin-2-ylphenyl)-6-azabicyclo[3.1.1]heptane-6-carboxamide
CID 169176631

Frequently Asked Questions

What is the IUPAC name of (1R,3S,5R)-N-(4-methyl-3-pyrimidin-2-ylphenyl)-2-pyrimidin-2-yl-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The IUPAC name of (1R,3S,5R)-N-(4-methyl-3-pyrimidin-2-ylphenyl)-2-pyrimidin-2-yl-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 169176325) is (1R,3S,5R)-N-(4-methyl-3-pyrimidin-2-ylphenyl)-2-pyrimidin-2-yl-2-azabicyclo[3.1.0]hexane-3-carboxamide.
What is the SMILES notation for (1R,3S,5R)-N-(4-methyl-3-pyrimidin-2-ylphenyl)-2-pyrimidin-2-yl-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The canonical SMILES for (1R,3S,5R)-N-(4-methyl-3-pyrimidin-2-ylphenyl)-2-pyrimidin-2-yl-2-azabicyclo[3.1.0]hexane-3-carboxamide is Cc1ccc(NC(=O)[C@@H]2C[C@H]3C[C@H]3N2c2ncccn2)cc1-c1ncccn1.
What is the InChIKey of (1R,3S,5R)-N-(4-methyl-3-pyrimidin-2-ylphenyl)-2-pyrimidin-2-yl-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is JKWZEKKGRBCXAI-OLMNPRSZSA-N. The full InChI is InChI=1S/C21H20N6O/c1-13-4-5-15(12-16(13)19-22-6-2-7-23-19)26-20(28)18-11-14-10-17(14)27(18)21-24-8-3-9-25-21/h2-9,12,14,17-18H,10-11H2,1H3,(H,26,28)/t14-,17-,18+/m1/s1.
What are the key properties of (1R,3S,5R)-N-(4-methyl-3-pyrimidin-2-ylphenyl)-2-pyrimidin-2-yl-2-azabicyclo[3.1.0]hexane-3-carboxamide?
(1R,3S,5R)-N-(4-methyl-3-pyrimidin-2-ylphenyl)-2-pyrimidin-2-yl-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 372.43 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5R)-N-(4-methyl-3-pyrimidin-2-ylphenyl)-2-pyrimidin-2-yl-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 169176325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).