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

C16H17ClN6O — CID 138706188

IUPAC2-[4-amino-6-(propan-2-ylamino)pyrimidine-5-carboximidoyl]-4-chloro-1H-indol-5-ol
SMILES[H]/N=C(\c1cc2c(Cl)c(O)ccc2[nH]1)c1c(N)ncnc1NC(C)C
InChIInChI=1S/C16H17ClN6O/c1-7(2)22-16-12(15(19)20-6-21-16)14(18)10-5-8-9(23-10)3-4-11(24)13(8)17/h3-7,18,23-24H,1-2H3,(H3,19,20,21,22)/b18-14+
InChIKeyXGUHTGYSROHJSZ-NBVRZTHBSA-N
MW344.81 g/mol
LogP3.14
Rot. Bonds4

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

2-[4-amino-6-(propan-2-ylamino)pyrimidine-5-carboximidoyl]-4-chloro-1H-indol-5-ol (PubChem CID 138706188) has the molecular formula C16H17ClN6O and a molecular weight of 344.81 g/mol. Its IUPAC name is 2-[4-amino-6-(propan-2-ylamino)pyrimidine-5-carboximidoyl]-4-chloro-1H-indol-5-ol.

Molecular Properties

Compound Name2-[4-amino-6-(propan-2-ylamino)pyrimidine-5-carboximidoyl]-4-chloro-1H-indol-5-ol
PubChem CID138706188
Molecular FormulaC16H17ClN6O
Molecular Weight344.81 g/mol
Exact Mass344.12
IUPAC Name2-[4-amino-6-(propan-2-ylamino)pyrimidine-5-carboximidoyl]-4-chloro-1H-indol-5-ol
SMILES[H]/N=C(\c1cc2c(Cl)c(O)ccc2[nH]1)c1c(N)ncnc1NC(C)C
InChIInChI=1S/C16H17ClN6O/c1-7(2)22-16-12(15(19)20-6-21-16)14(18)10-5-8-9(23-10)3-4-11(24)13(8)17/h3-7,18,23-24H,1-2H3,(H3,19,20,21,22)/b18-14+
InChIKeyXGUHTGYSROHJSZ-NBVRZTHBSA-N
XLogP3.14
TPSA123.70 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.81
LogP ≤ 53.14
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]-4-chloro-1H-indol-5-ol?
The IUPAC name of 2-[4-amino-6-(propan-2-ylamino)pyrimidine-5-carboximidoyl]-4-chloro-1H-indol-5-ol (CID 138706188) is 2-[4-amino-6-(propan-2-ylamino)pyrimidine-5-carboximidoyl]-4-chloro-1H-indol-5-ol.
What is the SMILES notation for 2-[4-amino-6-(propan-2-ylamino)pyrimidine-5-carboximidoyl]-4-chloro-1H-indol-5-ol?
The canonical SMILES for 2-[4-amino-6-(propan-2-ylamino)pyrimidine-5-carboximidoyl]-4-chloro-1H-indol-5-ol is [H]/N=C(\c1cc2c(Cl)c(O)ccc2[nH]1)c1c(N)ncnc1NC(C)C.
What is the InChIKey of 2-[4-amino-6-(propan-2-ylamino)pyrimidine-5-carboximidoyl]-4-chloro-1H-indol-5-ol?
The InChIKey is XGUHTGYSROHJSZ-NBVRZTHBSA-N. The full InChI is InChI=1S/C16H17ClN6O/c1-7(2)22-16-12(15(19)20-6-21-16)14(18)10-5-8-9(23-10)3-4-11(24)13(8)17/h3-7,18,23-24H,1-2H3,(H3,19,20,21,22)/b18-14+.
What are the key properties of 2-[4-amino-6-(propan-2-ylamino)pyrimidine-5-carboximidoyl]-4-chloro-1H-indol-5-ol?
2-[4-amino-6-(propan-2-ylamino)pyrimidine-5-carboximidoyl]-4-chloro-1H-indol-5-ol has a molecular weight of 344.81 g/mol, XLogP of 3.14, 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]-4-chloro-1H-indol-5-ol is sourced from PubChem (CID 138706188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).