2-[4-amino-6-(propan-2-ylamino)pyrimidine-5-carboximidoyl]-1H-indol-6-ol

C16H18N6O — CID 155199618

IUPAC2-[4-amino-6-(propan-2-ylamino)pyrimidine-5-carboximidoyl]-1H-indol-6-ol
SMILES[H]/N=C(\c1cc2ccc(O)cc2[nH]1)c1c(N)ncnc1NC(C)C
InChIInChI=1S/C16H18N6O/c1-8(2)21-16-13(15(18)19-7-20-16)14(17)12-5-9-3-4-10(23)6-11(9)22-12/h3-8,17,22-23H,1-2H3,(H3,18,19,20,21)/b17-14+
InChIKeyIBYATUPTAIAJSW-SAPNQHFASA-N
MW310.36 g/mol
LogP2.48
Rot. Bonds4

About 2-[4-amino-6-(propan-2-ylamino)pyrimidine-5-carboximidoyl]-1H-indol-6-ol

2-[4-amino-6-(propan-2-ylamino)pyrimidine-5-carboximidoyl]-1H-indol-6-ol (PubChem CID 155199618) has the molecular formula C16H18N6O and a molecular weight of 310.36 g/mol. Its IUPAC name is 2-[4-amino-6-(propan-2-ylamino)pyrimidine-5-carboximidoyl]-1H-indol-6-ol.

Molecular Properties

Compound Name2-[4-amino-6-(propan-2-ylamino)pyrimidine-5-carboximidoyl]-1H-indol-6-ol
PubChem CID155199618
Molecular FormulaC16H18N6O
Molecular Weight310.36 g/mol
Exact Mass310.15
IUPAC Name2-[4-amino-6-(propan-2-ylamino)pyrimidine-5-carboximidoyl]-1H-indol-6-ol
SMILES[H]/N=C(\c1cc2ccc(O)cc2[nH]1)c1c(N)ncnc1NC(C)C
InChIInChI=1S/C16H18N6O/c1-8(2)21-16-13(15(18)19-7-20-16)14(17)12-5-9-3-4-10(23)6-11(9)22-12/h3-8,17,22-23H,1-2H3,(H3,18,19,20,21)/b17-14+
InChIKeyIBYATUPTAIAJSW-SAPNQHFASA-N
XLogP2.48
TPSA123.70 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.36
LogP ≤ 52.48
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-amino-6-(propan-2-ylamino)pyrimidine-5-carboximidoyl]-1H-indol-6-ol?
The IUPAC name of 2-[4-amino-6-(propan-2-ylamino)pyrimidine-5-carboximidoyl]-1H-indol-6-ol (CID 155199618) is 2-[4-amino-6-(propan-2-ylamino)pyrimidine-5-carboximidoyl]-1H-indol-6-ol.
What is the SMILES notation for 2-[4-amino-6-(propan-2-ylamino)pyrimidine-5-carboximidoyl]-1H-indol-6-ol?
The canonical SMILES for 2-[4-amino-6-(propan-2-ylamino)pyrimidine-5-carboximidoyl]-1H-indol-6-ol is [H]/N=C(\c1cc2ccc(O)cc2[nH]1)c1c(N)ncnc1NC(C)C.
What is the InChIKey of 2-[4-amino-6-(propan-2-ylamino)pyrimidine-5-carboximidoyl]-1H-indol-6-ol?
The InChIKey is IBYATUPTAIAJSW-SAPNQHFASA-N. The full InChI is InChI=1S/C16H18N6O/c1-8(2)21-16-13(15(18)19-7-20-16)14(17)12-5-9-3-4-10(23)6-11(9)22-12/h3-8,17,22-23H,1-2H3,(H3,18,19,20,21)/b17-14+.
What are the key properties of 2-[4-amino-6-(propan-2-ylamino)pyrimidine-5-carboximidoyl]-1H-indol-6-ol?
2-[4-amino-6-(propan-2-ylamino)pyrimidine-5-carboximidoyl]-1H-indol-6-ol has a molecular weight of 310.36 g/mol, XLogP of 2.48, 4 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-amino-6-(propan-2-ylamino)pyrimidine-5-carboximidoyl]-1H-indol-6-ol is sourced from PubChem (CID 155199618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).