N-methyl-8-(1H-pyrazol-4-yl)-6H-isochromeno[3,4-d]pyrimidin-3-amine

C15H13N5O — CID 167503098

IUPACN-methyl-8-(1H-pyrazol-4-yl)-6H-isochromeno[3,4-d]pyrimidin-3-amine
SMILESCNc1ncc2c(n1)OCc1cc(-c3cn[nH]c3)ccc1-2
InChIInChI=1S/C15H13N5O/c1-16-15-17-7-13-12-3-2-9(11-5-18-19-6-11)4-10(12)8-21-14(13)20-15/h2-7H,8H2,1H3,(H,18,19)(H,16,17,20)
InChIKeyLLCKIIPFOXLEMW-UHFFFAOYSA-N
MW279.30 g/mol
LogP2.47
Rot. Bonds2

About N-methyl-8-(1H-pyrazol-4-yl)-6H-isochromeno[3,4-d]pyrimidin-3-amine

N-methyl-8-(1H-pyrazol-4-yl)-6H-isochromeno[3,4-d]pyrimidin-3-amine (PubChem CID 167503098) has the molecular formula C15H13N5O and a molecular weight of 279.30 g/mol. Its IUPAC name is N-methyl-8-(1H-pyrazol-4-yl)-6H-isochromeno[3,4-d]pyrimidin-3-amine.

Molecular Properties

Compound NameN-methyl-8-(1H-pyrazol-4-yl)-6H-isochromeno[3,4-d]pyrimidin-3-amine
PubChem CID167503098
Molecular FormulaC15H13N5O
Molecular Weight279.30 g/mol
Exact Mass279.11
IUPAC NameN-methyl-8-(1H-pyrazol-4-yl)-6H-isochromeno[3,4-d]pyrimidin-3-amine
SMILESCNc1ncc2c(n1)OCc1cc(-c3cn[nH]c3)ccc1-2
InChIInChI=1S/C15H13N5O/c1-16-15-17-7-13-12-3-2-9(11-5-18-19-6-11)4-10(12)8-21-14(13)20-15/h2-7H,8H2,1H3,(H,18,19)(H,16,17,20)
InChIKeyLLCKIIPFOXLEMW-UHFFFAOYSA-N
XLogP2.47
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-tert-butyl-1-[8-(1H-pyrazol-4-yl)-6H-isochromeno[3,4-b]pyridin-3-yl]pyrrolidin-3-amine
CID 156844658
N,4-dimethyl-6-(1H-pyrazol-4-yl)quinazolin-2-amine
CID 58329313
8-(6-methoxypyridazin-4-yl)-3-methylsulfonyl-6H-isochromeno[3,4-d]pyrimidine
CID 167503304
4-[7-(1H-pyrazol-4-yl)naphthalen-2-yl]-1H-pyrazole
CID 168867710
N-methyl-6-[4-(1H-pyrazol-4-yl)-1,3-benzothiazol-7-yl]-1,2,4-triazin-3-amine
CID 167502395
8-bromo-3-methylsulfanyl-6H-isochromeno[3,4-d]pyrimidine
CID 167503185
4-(1H-pyrazol-4-yl)-1H-pyrazole
CID 2422340
N-methyl-1,1-dioxothiolan-3-amine;8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxylic acid
CID 67061693
N-(8-azabicyclo[3.2.1]octan-3-yl)-N-methyl-8-(1H-pyrazol-4-yl)-5H-chromeno[3,4-b]pyridin-3-amine
CID 167502948
3-[[(1S,5R)-6-azabicyclo[3.1.1]heptan-3-yl]oxy]-8-(5-methyl-1,3-thiazol-2-yl)-6H-isochromeno[3,4-b]pyridine
CID 168725174
2-(methylamino)-5-(1H-pyrazol-4-yl)benzamide
CID 134387946
N-methyl-6-(1H-pyrazol-4-yl)pyridin-2-amine
CID 89308329

Frequently Asked Questions

What is the IUPAC name of N-methyl-8-(1H-pyrazol-4-yl)-6H-isochromeno[3,4-d]pyrimidin-3-amine?
The IUPAC name of N-methyl-8-(1H-pyrazol-4-yl)-6H-isochromeno[3,4-d]pyrimidin-3-amine (CID 167503098) is N-methyl-8-(1H-pyrazol-4-yl)-6H-isochromeno[3,4-d]pyrimidin-3-amine.
What is the SMILES notation for N-methyl-8-(1H-pyrazol-4-yl)-6H-isochromeno[3,4-d]pyrimidin-3-amine?
The canonical SMILES for N-methyl-8-(1H-pyrazol-4-yl)-6H-isochromeno[3,4-d]pyrimidin-3-amine is CNc1ncc2c(n1)OCc1cc(-c3cn[nH]c3)ccc1-2.
What is the InChIKey of N-methyl-8-(1H-pyrazol-4-yl)-6H-isochromeno[3,4-d]pyrimidin-3-amine?
The InChIKey is LLCKIIPFOXLEMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N5O/c1-16-15-17-7-13-12-3-2-9(11-5-18-19-6-11)4-10(12)8-21-14(13)20-15/h2-7H,8H2,1H3,(H,18,19)(H,16,17,20).
What are the key properties of N-methyl-8-(1H-pyrazol-4-yl)-6H-isochromeno[3,4-d]pyrimidin-3-amine?
N-methyl-8-(1H-pyrazol-4-yl)-6H-isochromeno[3,4-d]pyrimidin-3-amine has a molecular weight of 279.30 g/mol, XLogP of 2.47, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-8-(1H-pyrazol-4-yl)-6H-isochromeno[3,4-d]pyrimidin-3-amine is sourced from PubChem (CID 167503098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).