N-[6-(4-aminoanilino)pyrimidin-4-yl]-2-iminopentanamide

C15H18N6O — CID 174500716

IUPACN-[6-(4-aminoanilino)pyrimidin-4-yl]-2-iminopentanamide
SMILES[H]/N=C(\CCC)C(=O)Nc1cc(Nc2ccc(N)cc2)ncn1
InChIInChI=1S/C15H18N6O/c1-2-3-12(17)15(22)21-14-8-13(18-9-19-14)20-11-6-4-10(16)5-7-11/h4-9,17H,2-3,16H2,1H3,(H2,18,19,20,21,22)/b17-12+
InChIKeyDPOGMAOHMQMYQN-SFQUDFHCSA-N
MW298.35 g/mol
LogP2.56
Rot. Bonds6

About N-[6-(4-aminoanilino)pyrimidin-4-yl]-2-iminopentanamide

N-[6-(4-aminoanilino)pyrimidin-4-yl]-2-iminopentanamide (PubChem CID 174500716) has the molecular formula C15H18N6O and a molecular weight of 298.35 g/mol. Its IUPAC name is N-[6-(4-aminoanilino)pyrimidin-4-yl]-2-iminopentanamide.

Molecular Properties

Compound NameN-[6-(4-aminoanilino)pyrimidin-4-yl]-2-iminopentanamide
PubChem CID174500716
Molecular FormulaC15H18N6O
Molecular Weight298.35 g/mol
Exact Mass298.15
IUPAC NameN-[6-(4-aminoanilino)pyrimidin-4-yl]-2-iminopentanamide
SMILES[H]/N=C(\CCC)C(=O)Nc1cc(Nc2ccc(N)cc2)ncn1
InChIInChI=1S/C15H18N6O/c1-2-3-12(17)15(22)21-14-8-13(18-9-19-14)20-11-6-4-10(16)5-7-11/h4-9,17H,2-3,16H2,1H3,(H2,18,19,20,21,22)/b17-12+
InChIKeyDPOGMAOHMQMYQN-SFQUDFHCSA-N
XLogP2.56
TPSA116.78 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.35
LogP ≤ 52.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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 N-[6-(4-aminoanilino)pyrimidin-4-yl]-2-iminopentanamide?
The IUPAC name of N-[6-(4-aminoanilino)pyrimidin-4-yl]-2-iminopentanamide (CID 174500716) is N-[6-(4-aminoanilino)pyrimidin-4-yl]-2-iminopentanamide.
What is the SMILES notation for N-[6-(4-aminoanilino)pyrimidin-4-yl]-2-iminopentanamide?
The canonical SMILES for N-[6-(4-aminoanilino)pyrimidin-4-yl]-2-iminopentanamide is [H]/N=C(\CCC)C(=O)Nc1cc(Nc2ccc(N)cc2)ncn1.
What is the InChIKey of N-[6-(4-aminoanilino)pyrimidin-4-yl]-2-iminopentanamide?
The InChIKey is DPOGMAOHMQMYQN-SFQUDFHCSA-N. The full InChI is InChI=1S/C15H18N6O/c1-2-3-12(17)15(22)21-14-8-13(18-9-19-14)20-11-6-4-10(16)5-7-11/h4-9,17H,2-3,16H2,1H3,(H2,18,19,20,21,22)/b17-12+.
What are the key properties of N-[6-(4-aminoanilino)pyrimidin-4-yl]-2-iminopentanamide?
N-[6-(4-aminoanilino)pyrimidin-4-yl]-2-iminopentanamide has a molecular weight of 298.35 g/mol, XLogP of 2.56, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(4-aminoanilino)pyrimidin-4-yl]-2-iminopentanamide is sourced from PubChem (CID 174500716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).