4-(4-aminoanilino)-2-(azepan-1-yl)-6-methanimidoylpyrimidine-5-carboxamide

C18H23N7O — CID 89418193

IUPAC4-(4-aminoanilino)-2-(azepan-1-yl)-6-methanimidoylpyrimidine-5-carboxamide
SMILES[H]/N=C/c1nc(N2CCCCCC2)nc(Nc2ccc(N)cc2)c1C(N)=O
InChIInChI=1S/C18H23N7O/c19-11-14-15(16(21)26)17(22-13-7-5-12(20)6-8-13)24-18(23-14)25-9-3-1-2-4-10-25/h5-8,11,19H,1-4,9-10,20H2,(H2,21,26)(H,22,23,24)/b19-11+
InChIKeyDPNHRNPEPMASIL-YBFXNURJSA-N
MW353.43 g/mol
LogP2.28
Rot. Bonds5

About 4-(4-aminoanilino)-2-(azepan-1-yl)-6-methanimidoylpyrimidine-5-carboxamide

4-(4-aminoanilino)-2-(azepan-1-yl)-6-methanimidoylpyrimidine-5-carboxamide (PubChem CID 89418193) has the molecular formula C18H23N7O and a molecular weight of 353.43 g/mol. Its IUPAC name is 4-(4-aminoanilino)-2-(azepan-1-yl)-6-methanimidoylpyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-(4-aminoanilino)-2-(azepan-1-yl)-6-methanimidoylpyrimidine-5-carboxamide
PubChem CID89418193
Molecular FormulaC18H23N7O
Molecular Weight353.43 g/mol
Exact Mass353.20
IUPAC Name4-(4-aminoanilino)-2-(azepan-1-yl)-6-methanimidoylpyrimidine-5-carboxamide
SMILES[H]/N=C/c1nc(N2CCCCCC2)nc(Nc2ccc(N)cc2)c1C(N)=O
InChIInChI=1S/C18H23N7O/c19-11-14-15(16(21)26)17(22-13-7-5-12(20)6-8-13)24-18(23-14)25-9-3-1-2-4-10-25/h5-8,11,19H,1-4,9-10,20H2,(H2,21,26)(H,22,23,24)/b19-11+
InChIKeyDPNHRNPEPMASIL-YBFXNURJSA-N
XLogP2.28
TPSA134.01 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.43
LogP ≤ 52.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-aminoanilino)-2-(azepan-1-yl)-6-methanimidoylpyrimidine-5-carboxamide?
The IUPAC name of 4-(4-aminoanilino)-2-(azepan-1-yl)-6-methanimidoylpyrimidine-5-carboxamide (CID 89418193) is 4-(4-aminoanilino)-2-(azepan-1-yl)-6-methanimidoylpyrimidine-5-carboxamide.
What is the SMILES notation for 4-(4-aminoanilino)-2-(azepan-1-yl)-6-methanimidoylpyrimidine-5-carboxamide?
The canonical SMILES for 4-(4-aminoanilino)-2-(azepan-1-yl)-6-methanimidoylpyrimidine-5-carboxamide is [H]/N=C/c1nc(N2CCCCCC2)nc(Nc2ccc(N)cc2)c1C(N)=O.
What is the InChIKey of 4-(4-aminoanilino)-2-(azepan-1-yl)-6-methanimidoylpyrimidine-5-carboxamide?
The InChIKey is DPNHRNPEPMASIL-YBFXNURJSA-N. The full InChI is InChI=1S/C18H23N7O/c19-11-14-15(16(21)26)17(22-13-7-5-12(20)6-8-13)24-18(23-14)25-9-3-1-2-4-10-25/h5-8,11,19H,1-4,9-10,20H2,(H2,21,26)(H,22,23,24)/b19-11+.
What are the key properties of 4-(4-aminoanilino)-2-(azepan-1-yl)-6-methanimidoylpyrimidine-5-carboxamide?
4-(4-aminoanilino)-2-(azepan-1-yl)-6-methanimidoylpyrimidine-5-carboxamide has a molecular weight of 353.43 g/mol, XLogP of 2.28, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-aminoanilino)-2-(azepan-1-yl)-6-methanimidoylpyrimidine-5-carboxamide is sourced from PubChem (CID 89418193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).