5-(2-aminoquinazoline-6-carboximidoyl)-4-N-[(2-phenylquinolin-3-yl)methyl]pyrimidine-4,6-diamine

C29H23N9 — CID 90810627

IUPAC5-(2-aminoquinazoline-6-carboximidoyl)-4-N-[(2-phenylquinolin-3-yl)methyl]pyrimidine-4,6-diamine
SMILES[H]/N=C(\c1ccc2nc(N)ncc2c1)c1c(N)ncnc1NCc1cc2ccccc2nc1-c1ccccc1
InChIInChI=1S/C29H23N9/c30-25(19-10-11-23-20(13-19)14-34-29(32)38-23)24-27(31)35-16-36-28(24)33-15-21-12-18-8-4-5-9-22(18)37-26(21)17-6-2-1-3-7-17/h1-14,16,30H,15H2,(H2,32,34,38)(H3,31,33,35,36)/b30-25+
InChIKeyRXVJFHLCAOVHRU-QCWLDUFUSA-N
MW497.57 g/mol
LogP4.83
Rot. Bonds6

About 5-(2-aminoquinazoline-6-carboximidoyl)-4-N-[(2-phenylquinolin-3-yl)methyl]pyrimidine-4,6-diamine

5-(2-aminoquinazoline-6-carboximidoyl)-4-N-[(2-phenylquinolin-3-yl)methyl]pyrimidine-4,6-diamine (PubChem CID 90810627) has the molecular formula C29H23N9 and a molecular weight of 497.57 g/mol. Its IUPAC name is 5-(2-aminoquinazoline-6-carboximidoyl)-4-N-[(2-phenylquinolin-3-yl)methyl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name5-(2-aminoquinazoline-6-carboximidoyl)-4-N-[(2-phenylquinolin-3-yl)methyl]pyrimidine-4,6-diamine
PubChem CID90810627
Molecular FormulaC29H23N9
Molecular Weight497.57 g/mol
Exact Mass497.21
IUPAC Name5-(2-aminoquinazoline-6-carboximidoyl)-4-N-[(2-phenylquinolin-3-yl)methyl]pyrimidine-4,6-diamine
SMILES[H]/N=C(\c1ccc2nc(N)ncc2c1)c1c(N)ncnc1NCc1cc2ccccc2nc1-c1ccccc1
InChIInChI=1S/C29H23N9/c30-25(19-10-11-23-20(13-19)14-34-29(32)38-23)24-27(31)35-16-36-28(24)33-15-21-12-18-8-4-5-9-22(18)37-26(21)17-6-2-1-3-7-17/h1-14,16,30H,15H2,(H2,32,34,38)(H3,31,33,35,36)/b30-25+
InChIKeyRXVJFHLCAOVHRU-QCWLDUFUSA-N
XLogP4.83
TPSA152.37 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.57
LogP ≤ 54.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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 5-(2-aminoquinazoline-6-carboximidoyl)-4-N-[(2-phenylquinolin-3-yl)methyl]pyrimidine-4,6-diamine?
The IUPAC name of 5-(2-aminoquinazoline-6-carboximidoyl)-4-N-[(2-phenylquinolin-3-yl)methyl]pyrimidine-4,6-diamine (CID 90810627) is 5-(2-aminoquinazoline-6-carboximidoyl)-4-N-[(2-phenylquinolin-3-yl)methyl]pyrimidine-4,6-diamine.
What is the SMILES notation for 5-(2-aminoquinazoline-6-carboximidoyl)-4-N-[(2-phenylquinolin-3-yl)methyl]pyrimidine-4,6-diamine?
The canonical SMILES for 5-(2-aminoquinazoline-6-carboximidoyl)-4-N-[(2-phenylquinolin-3-yl)methyl]pyrimidine-4,6-diamine is [H]/N=C(\c1ccc2nc(N)ncc2c1)c1c(N)ncnc1NCc1cc2ccccc2nc1-c1ccccc1.
What is the InChIKey of 5-(2-aminoquinazoline-6-carboximidoyl)-4-N-[(2-phenylquinolin-3-yl)methyl]pyrimidine-4,6-diamine?
The InChIKey is RXVJFHLCAOVHRU-QCWLDUFUSA-N. The full InChI is InChI=1S/C29H23N9/c30-25(19-10-11-23-20(13-19)14-34-29(32)38-23)24-27(31)35-16-36-28(24)33-15-21-12-18-8-4-5-9-22(18)37-26(21)17-6-2-1-3-7-17/h1-14,16,30H,15H2,(H2,32,34,38)(H3,31,33,35,36)/b30-25+.
What are the key properties of 5-(2-aminoquinazoline-6-carboximidoyl)-4-N-[(2-phenylquinolin-3-yl)methyl]pyrimidine-4,6-diamine?
5-(2-aminoquinazoline-6-carboximidoyl)-4-N-[(2-phenylquinolin-3-yl)methyl]pyrimidine-4,6-diamine has a molecular weight of 497.57 g/mol, XLogP of 4.83, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-aminoquinazoline-6-carboximidoyl)-4-N-[(2-phenylquinolin-3-yl)methyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 90810627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).