2-amino-3,5,6,7,8,9-hexahydropyrimido[4,5-b]indol-4-one

C10H12N4O — CID 135741885

IUPAC2-amino-3,5,6,7,8,9-hexahydropyrimido[4,5-b]indol-4-one
SMILESNc1nc2[nH]c3c(c2c(=O)[nH]1)CCCC3
InChIInChI=1S/C10H12N4O/c11-10-13-8-7(9(15)14-10)5-3-1-2-4-6(5)12-8/h1-4H2,(H4,11,12,13,14,15)
InChIKeyITSNKHKDBCXDGT-UHFFFAOYSA-N
MW204.23 g/mol
LogP0.71
Rot. Bonds

About 2-amino-3,5,6,7,8,9-hexahydropyrimido[4,5-b]indol-4-one

2-amino-3,5,6,7,8,9-hexahydropyrimido[4,5-b]indol-4-one (PubChem CID 135741885) has the molecular formula C10H12N4O and a molecular weight of 204.23 g/mol. Its IUPAC name is 2-amino-3,5,6,7,8,9-hexahydropyrimido[4,5-b]indol-4-one.

Molecular Properties

Compound Name2-amino-3,5,6,7,8,9-hexahydropyrimido[4,5-b]indol-4-one
PubChem CID135741885
Molecular FormulaC10H12N4O
Molecular Weight204.23 g/mol
Exact Mass204.10
IUPAC Name2-amino-3,5,6,7,8,9-hexahydropyrimido[4,5-b]indol-4-one
SMILESNc1nc2[nH]c3c(c2c(=O)[nH]1)CCCC3
InChIInChI=1S/C10H12N4O/c11-10-13-8-7(9(15)14-10)5-3-1-2-4-6(5)12-8/h1-4H2,(H4,11,12,13,14,15)
InChIKeyITSNKHKDBCXDGT-UHFFFAOYSA-N
XLogP0.71
TPSA87.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.23
LogP ≤ 50.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(E)-2-Amino-4-Oxo-6-Styryl-4,7-Dihydro-3h-Pyrrolo[2,3-D]pyrimidine-5-Carbonitrile
CID 135566677
2-Amino-5,6-Diphenyl-3h-Pyrrolo[2,3-D]pyrimidin-4(7h)-One
CID 135566678
2-amino-4-oxo-6-phenyl-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 135566498
2-Amino-5-Phenethyl-6-Phenyl-3h-Pyrrolo[2,3-D]pyrimidin-4(7h)-One
CID 135566680
5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-ol
CID 135578192
2-amino-6-(4-ethylphenyl)-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 135884568
2,6-Diamino-7-cyclohexylmethyl-3,5-dihydro-pyrrolo[3,2-d]pyrimidin-4-one
CID 135987590
2-Amino-6-(4-fluorophenyl)-5-phenyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
CID 136862205
2-Amino-5,6-bis(4-fluorophenyl)-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
CID 137100789
2-Amino-5,6-bis(4-methylphenyl)-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
CID 137100792
2-Amino-5-methyl-6-phenyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
CID 137100788
2-Amino-6-[4-(2-methylpropyl)phenyl]-5-phenyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
CID 137100793

Frequently Asked Questions

What is the IUPAC name of 2-amino-3,5,6,7,8,9-hexahydropyrimido[4,5-b]indol-4-one?
The IUPAC name of 2-amino-3,5,6,7,8,9-hexahydropyrimido[4,5-b]indol-4-one (CID 135741885) is 2-amino-3,5,6,7,8,9-hexahydropyrimido[4,5-b]indol-4-one.
What is the SMILES notation for 2-amino-3,5,6,7,8,9-hexahydropyrimido[4,5-b]indol-4-one?
The canonical SMILES for 2-amino-3,5,6,7,8,9-hexahydropyrimido[4,5-b]indol-4-one is Nc1nc2[nH]c3c(c2c(=O)[nH]1)CCCC3.
What is the InChIKey of 2-amino-3,5,6,7,8,9-hexahydropyrimido[4,5-b]indol-4-one?
The InChIKey is ITSNKHKDBCXDGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4O/c11-10-13-8-7(9(15)14-10)5-3-1-2-4-6(5)12-8/h1-4H2,(H4,11,12,13,14,15).
What are the key properties of 2-amino-3,5,6,7,8,9-hexahydropyrimido[4,5-b]indol-4-one?
2-amino-3,5,6,7,8,9-hexahydropyrimido[4,5-b]indol-4-one has a molecular weight of 204.23 g/mol, XLogP of 0.71, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3,5,6,7,8,9-hexahydropyrimido[4,5-b]indol-4-one is sourced from PubChem (CID 135741885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).