N-[(E)-1-[4-(azepan-1-yl)phenyl]ethylideneamino]pyrimidin-2-amine

C18H23N5 — CID 97185147

IUPACN-[(E)-1-[4-(azepan-1-yl)phenyl]ethylideneamino]pyrimidin-2-amine
SMILESC/C(=N\Nc1ncccn1)c1ccc(N2CCCCCC2)cc1
InChIInChI=1S/C18H23N5/c1-15(21-22-18-19-11-6-12-20-18)16-7-9-17(10-8-16)23-13-4-2-3-5-14-23/h6-12H,2-5,13-14H2,1H3,(H,19,20,22)/b21-15+
InChIKeyIGQIPKLBNKKVHH-RCCKNPSSSA-N
MW309.42 g/mol
LogP3.69
Rot. Bonds4

About N-[(E)-1-[4-(azepan-1-yl)phenyl]ethylideneamino]pyrimidin-2-amine

N-[(E)-1-[4-(azepan-1-yl)phenyl]ethylideneamino]pyrimidin-2-amine (PubChem CID 97185147) has the molecular formula C18H23N5 and a molecular weight of 309.42 g/mol. Its IUPAC name is N-[(E)-1-[4-(azepan-1-yl)phenyl]ethylideneamino]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[(E)-1-[4-(azepan-1-yl)phenyl]ethylideneamino]pyrimidin-2-amine
PubChem CID97185147
Molecular FormulaC18H23N5
Molecular Weight309.42 g/mol
Exact Mass309.20
IUPAC NameN-[(E)-1-[4-(azepan-1-yl)phenyl]ethylideneamino]pyrimidin-2-amine
SMILESC/C(=N\Nc1ncccn1)c1ccc(N2CCCCCC2)cc1
InChIInChI=1S/C18H23N5/c1-15(21-22-18-19-11-6-12-20-18)16-7-9-17(10-8-16)23-13-4-2-3-5-14-23/h6-12H,2-5,13-14H2,1H3,(H,19,20,22)/b21-15+
InChIKeyIGQIPKLBNKKVHH-RCCKNPSSSA-N
XLogP3.69
TPSA53.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.42
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-1-(4-piperidin-1-ylphenyl)ethylideneamino]pyridin-2-amine
CID 9121631
N-[1-(4-chlorophenyl)ethylideneamino]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine
CID 3092763
N-[(E)-1-[4-(azepan-1-yl)phenyl]ethylideneamino]pyrazine-2-carboxamide
CID 96996113
3,4-dimethoxy-N-[(Z)-1-(4-piperidin-1-ylphenyl)ethylideneamino]benzamide
CID 9232157
N-[(E)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylideneamino]pyrimidin-2-amine
CID 95761894
N-[(E)-1-(4-cyclopentylsulfonylphenyl)ethylideneamino]pyrimidin-2-amine
CID 96996184
N-[4-[(E)-N-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-C-methylcarbonimidoyl]phenyl]benzamide
CID 6160374
N-[1-[4-(azepan-1-yl)phenyl]ethylideneamino]-2-bromobenzamide
CID 4301552
N-[4-[N-[(4-anilino-6-piperidin-1-yl-1,3,5-triazin-2-yl)amino]-C-methylcarbonimidoyl]phenyl]acetamide
CID 5180598
N-[(E)-1-(4-piperidin-1-ylphenyl)ethylideneamino]-5-propan-2-ylthiophene-3-carboxamide
CID 17310997
2-(3,5-dimethylpyrazol-1-yl)-N-[(E)-1-(4-piperidin-1-ylphenyl)ethylideneamino]acetamide
CID 55352961
N-[(Z)-1-(4-morpholin-4-ylphenyl)ethylideneamino]pyridine-2-carboxamide
CID 7937167

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-[4-(azepan-1-yl)phenyl]ethylideneamino]pyrimidin-2-amine?
The IUPAC name of N-[(E)-1-[4-(azepan-1-yl)phenyl]ethylideneamino]pyrimidin-2-amine (CID 97185147) is N-[(E)-1-[4-(azepan-1-yl)phenyl]ethylideneamino]pyrimidin-2-amine.
What is the SMILES notation for N-[(E)-1-[4-(azepan-1-yl)phenyl]ethylideneamino]pyrimidin-2-amine?
The canonical SMILES for N-[(E)-1-[4-(azepan-1-yl)phenyl]ethylideneamino]pyrimidin-2-amine is C/C(=N\Nc1ncccn1)c1ccc(N2CCCCCC2)cc1.
What is the InChIKey of N-[(E)-1-[4-(azepan-1-yl)phenyl]ethylideneamino]pyrimidin-2-amine?
The InChIKey is IGQIPKLBNKKVHH-RCCKNPSSSA-N. The full InChI is InChI=1S/C18H23N5/c1-15(21-22-18-19-11-6-12-20-18)16-7-9-17(10-8-16)23-13-4-2-3-5-14-23/h6-12H,2-5,13-14H2,1H3,(H,19,20,22)/b21-15+.
What are the key properties of N-[(E)-1-[4-(azepan-1-yl)phenyl]ethylideneamino]pyrimidin-2-amine?
N-[(E)-1-[4-(azepan-1-yl)phenyl]ethylideneamino]pyrimidin-2-amine has a molecular weight of 309.42 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-[4-(azepan-1-yl)phenyl]ethylideneamino]pyrimidin-2-amine is sourced from PubChem (CID 97185147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).