4-[(7-methyl-1-oxospiro[2H-isoindole-3,1'-cyclohexane]-5-yl)amino]pyrimidine-5-carboxamide

C19H21N5O2 — CID 129071350

IUPAC4-[(7-methyl-1-oxospiro[2H-isoindole-3,1'-cyclohexane]-5-yl)amino]pyrimidine-5-carboxamide
SMILESCc1cc(Nc2ncncc2C(N)=O)cc2c1C(=O)NC21CCCCC1
InChIInChI=1S/C19H21N5O2/c1-11-7-12(23-17-13(16(20)25)9-21-10-22-17)8-14-15(11)18(26)24-19(14)5-3-2-4-6-19/h7-10H,2-6H2,1H3,(H2,20,25)(H,24,26)(H,21,22,23)
InChIKeyNXYCRKHXUSPDSS-UHFFFAOYSA-N
MW351.41 g/mol
LogP2.53
Rot. Bonds3

About 4-[(7-methyl-1-oxospiro[2H-isoindole-3,1'-cyclohexane]-5-yl)amino]pyrimidine-5-carboxamide

4-[(7-methyl-1-oxospiro[2H-isoindole-3,1'-cyclohexane]-5-yl)amino]pyrimidine-5-carboxamide (PubChem CID 129071350) has the molecular formula C19H21N5O2 and a molecular weight of 351.41 g/mol. Its IUPAC name is 4-[(7-methyl-1-oxospiro[2H-isoindole-3,1'-cyclohexane]-5-yl)amino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-[(7-methyl-1-oxospiro[2H-isoindole-3,1'-cyclohexane]-5-yl)amino]pyrimidine-5-carboxamide
PubChem CID129071350
Molecular FormulaC19H21N5O2
Molecular Weight351.41 g/mol
Exact Mass351.17
IUPAC Name4-[(7-methyl-1-oxospiro[2H-isoindole-3,1'-cyclohexane]-5-yl)amino]pyrimidine-5-carboxamide
SMILESCc1cc(Nc2ncncc2C(N)=O)cc2c1C(=O)NC21CCCCC1
InChIInChI=1S/C19H21N5O2/c1-11-7-12(23-17-13(16(20)25)9-21-10-22-17)8-14-15(11)18(26)24-19(14)5-3-2-4-6-19/h7-10H,2-6H2,1H3,(H2,20,25)(H,24,26)(H,21,22,23)
InChIKeyNXYCRKHXUSPDSS-UHFFFAOYSA-N
XLogP2.53
TPSA110.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(7-methyl-1-oxospiro[2H-isoindole-3,1'-cyclohexane]-5-yl)amino]pyrimidine-5-carboxamide?
The IUPAC name of 4-[(7-methyl-1-oxospiro[2H-isoindole-3,1'-cyclohexane]-5-yl)amino]pyrimidine-5-carboxamide (CID 129071350) is 4-[(7-methyl-1-oxospiro[2H-isoindole-3,1'-cyclohexane]-5-yl)amino]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-[(7-methyl-1-oxospiro[2H-isoindole-3,1'-cyclohexane]-5-yl)amino]pyrimidine-5-carboxamide?
The canonical SMILES for 4-[(7-methyl-1-oxospiro[2H-isoindole-3,1'-cyclohexane]-5-yl)amino]pyrimidine-5-carboxamide is Cc1cc(Nc2ncncc2C(N)=O)cc2c1C(=O)NC21CCCCC1.
What is the InChIKey of 4-[(7-methyl-1-oxospiro[2H-isoindole-3,1'-cyclohexane]-5-yl)amino]pyrimidine-5-carboxamide?
The InChIKey is NXYCRKHXUSPDSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O2/c1-11-7-12(23-17-13(16(20)25)9-21-10-22-17)8-14-15(11)18(26)24-19(14)5-3-2-4-6-19/h7-10H,2-6H2,1H3,(H2,20,25)(H,24,26)(H,21,22,23).
What are the key properties of 4-[(7-methyl-1-oxospiro[2H-isoindole-3,1'-cyclohexane]-5-yl)amino]pyrimidine-5-carboxamide?
4-[(7-methyl-1-oxospiro[2H-isoindole-3,1'-cyclohexane]-5-yl)amino]pyrimidine-5-carboxamide has a molecular weight of 351.41 g/mol, XLogP of 2.53, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7-methyl-1-oxospiro[2H-isoindole-3,1'-cyclohexane]-5-yl)amino]pyrimidine-5-carboxamide is sourced from PubChem (CID 129071350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).