2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(3-fluoro-4-methoxyphenyl)methylamino]pyrimidine-5-carboxylic acid

C18H19FN4O3 — CID 118157497

IUPAC2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(3-fluoro-4-methoxyphenyl)methylamino]pyrimidine-5-carboxylic acid
SMILESCOc1ccc(CNc2nc(N3CC4CC4C3)ncc2C(=O)O)cc1F
InChIInChI=1S/C18H19FN4O3/c1-26-15-3-2-10(4-14(15)19)6-20-16-13(17(24)25)7-21-18(22-16)23-8-11-5-12(11)9-23/h2-4,7,11-12H,5-6,8-9H2,1H3,(H,24,25)(H,20,21,22)
InChIKeySSKDPMWQVJXYIT-UHFFFAOYSA-N
MW358.37 g/mol
LogP2.39
Rot. Bonds6

About 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(3-fluoro-4-methoxyphenyl)methylamino]pyrimidine-5-carboxylic acid

2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(3-fluoro-4-methoxyphenyl)methylamino]pyrimidine-5-carboxylic acid (PubChem CID 118157497) has the molecular formula C18H19FN4O3 and a molecular weight of 358.37 g/mol. Its IUPAC name is 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(3-fluoro-4-methoxyphenyl)methylamino]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(3-fluoro-4-methoxyphenyl)methylamino]pyrimidine-5-carboxylic acid
PubChem CID118157497
Molecular FormulaC18H19FN4O3
Molecular Weight358.37 g/mol
Exact Mass358.14
IUPAC Name2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(3-fluoro-4-methoxyphenyl)methylamino]pyrimidine-5-carboxylic acid
SMILESCOc1ccc(CNc2nc(N3CC4CC4C3)ncc2C(=O)O)cc1F
InChIInChI=1S/C18H19FN4O3/c1-26-15-3-2-10(4-14(15)19)6-20-16-13(17(24)25)7-21-18(22-16)23-8-11-5-12(11)9-23/h2-4,7,11-12H,5-6,8-9H2,1H3,(H,24,25)(H,20,21,22)
InChIKeySSKDPMWQVJXYIT-UHFFFAOYSA-N
XLogP2.39
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.37
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(3-chloro-4-methoxyphenyl)methylamino]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide
CID 73214471
2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(3-fluoro-4-methylphenyl)methylamino]-N-(4-methylcyclohexyl)pyrimidine-5-carboxamide
CID 118313659
2-(3-azabicyclo[3.1.0]hexan-3-yl)-N-(7-azaspiro[3.5]nonan-2-ylmethyl)-4-[(3-chloro-4-methoxyphenyl)methylamino]pyrimidine-5-carboxamide
CID 118158105
2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(3-chloro-4-methoxyphenyl)methylamino]-N-(4-hydroxycyclohexyl)pyrimidine-5-carboxamide;[4-[[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(3-chloro-4-methoxyphenyl)methylamino]pyrimidine-5-carbonyl]amino]cyclohexyl] dihydrogen phosphate;phosphoryl trichloride
CID 157174699
2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(3,4-dimethylphenyl)methoxy]pyrimidine-5-carboxylic acid
CID 144510427
ethyl 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(3-chloro-4-ethoxyphenyl)methylamino]pyrimidine-5-carboxylate;ethyl 4-[(3-chloro-4-ethoxyphenyl)methylamino]-2-methylsulfinylpyrimidine-5-carboxylate
CID 159079407
2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-[(4-methylphenyl)methyl]pyrimidine-5-carboxamide
CID 118313666
tert-butyl 2-[[[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(3-chloro-4-methoxyphenyl)methylamino]pyrimidin-5-yl]-formylamino]methyl]-7-azaspiro[3.5]nonane-7-carboxylate
CID 118157371
2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(3-chloro-4-methylphenyl)methylamino]-N-(4-methylcyclohexyl)pyrimidine-5-carboxamide;bis(2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(3,4-dimethylphenyl)methylamino]-N-(4-methylcyclohexyl)pyrimidine-5-carboxamide);2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[4-(hydroxymethyl)-3-methylphenyl]methylamino]-N-(4-methylcyclohexyl)pyrimidine-5-carboxamide;formaldehyde
CID 158877926
[4-[[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(4-ethyl-3-methylphenyl)methylamino]pyrimidine-5-carbonyl]amino]cyclohexyl] dihydrogen phosphite
CID 144722595
tert-butyl 4-[[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carbonyl]amino]piperidine-1-carboxylate
CID 118313605
4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[4-(dihydroxymethyl)piperazin-1-yl]-N-(4-hydroxycyclohexyl)pyrimidine-5-carboxamide
CID 71251646

Frequently Asked Questions

What is the IUPAC name of 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(3-fluoro-4-methoxyphenyl)methylamino]pyrimidine-5-carboxylic acid?
The IUPAC name of 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(3-fluoro-4-methoxyphenyl)methylamino]pyrimidine-5-carboxylic acid (CID 118157497) is 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(3-fluoro-4-methoxyphenyl)methylamino]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(3-fluoro-4-methoxyphenyl)methylamino]pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(3-fluoro-4-methoxyphenyl)methylamino]pyrimidine-5-carboxylic acid is COc1ccc(CNc2nc(N3CC4CC4C3)ncc2C(=O)O)cc1F.
What is the InChIKey of 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(3-fluoro-4-methoxyphenyl)methylamino]pyrimidine-5-carboxylic acid?
The InChIKey is SSKDPMWQVJXYIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN4O3/c1-26-15-3-2-10(4-14(15)19)6-20-16-13(17(24)25)7-21-18(22-16)23-8-11-5-12(11)9-23/h2-4,7,11-12H,5-6,8-9H2,1H3,(H,24,25)(H,20,21,22).
What are the key properties of 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(3-fluoro-4-methoxyphenyl)methylamino]pyrimidine-5-carboxylic acid?
2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(3-fluoro-4-methoxyphenyl)methylamino]pyrimidine-5-carboxylic acid has a molecular weight of 358.37 g/mol, XLogP of 2.39, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(3-fluoro-4-methoxyphenyl)methylamino]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 118157497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).