azepan-1-yl-[6-[(4-chlorophenyl)methylamino]pyrimidin-4-yl]methanone

C18H21ClN4O — CID 109348696

IUPACazepan-1-yl-[6-[(4-chlorophenyl)methylamino]pyrimidin-4-yl]methanone
SMILESO=C(c1cc(NCc2ccc(Cl)cc2)ncn1)N1CCCCCC1
InChIInChI=1S/C18H21ClN4O/c19-15-7-5-14(6-8-15)12-20-17-11-16(21-13-22-17)18(24)23-9-3-1-2-4-10-23/h5-8,11,13H,1-4,9-10,12H2,(H,20,21,22)
InChIKeyHRPDZNNMJCFEJN-UHFFFAOYSA-N
MW344.85 g/mol
LogP3.76
Rot. Bonds4

About azepan-1-yl-[6-[(4-chlorophenyl)methylamino]pyrimidin-4-yl]methanone

azepan-1-yl-[6-[(4-chlorophenyl)methylamino]pyrimidin-4-yl]methanone (PubChem CID 109348696) has the molecular formula C18H21ClN4O and a molecular weight of 344.85 g/mol. Its IUPAC name is azepan-1-yl-[6-[(4-chlorophenyl)methylamino]pyrimidin-4-yl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[6-[(4-chlorophenyl)methylamino]pyrimidin-4-yl]methanone
PubChem CID109348696
Molecular FormulaC18H21ClN4O
Molecular Weight344.85 g/mol
Exact Mass344.14
IUPAC Nameazepan-1-yl-[6-[(4-chlorophenyl)methylamino]pyrimidin-4-yl]methanone
SMILESO=C(c1cc(NCc2ccc(Cl)cc2)ncn1)N1CCCCCC1
InChIInChI=1S/C18H21ClN4O/c19-15-7-5-14(6-8-15)12-20-17-11-16(21-13-22-17)18(24)23-9-3-1-2-4-10-23/h5-8,11,13H,1-4,9-10,12H2,(H,20,21,22)
InChIKeyHRPDZNNMJCFEJN-UHFFFAOYSA-N
XLogP3.76
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.85
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[6-[(4-fluorophenyl)methylamino]pyrimidin-4-yl]-piperidin-1-ylmethanone
CID 109341642
[6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-piperidin-1-ylmethanone
CID 109341646
azepan-1-yl-[6-[(4-chlorophenyl)methylamino]pyridazin-3-yl]methanone
CID 109119827
[6-[2-(3-chlorophenyl)ethylamino]pyrimidin-4-yl]-piperidin-1-ylmethanone
CID 109341697
N-[(4-chlorophenyl)methyl]-6-piperidin-1-ylpyrimidin-4-amine
CID 112856024
N-[(4-chlorophenyl)methyl]-6-[(4-chlorophenyl)methylamino]pyrimidine-4-carboxamide
CID 109348666
[6-[(2-methylphenyl)methylamino]pyrimidin-4-yl]-piperidin-1-ylmethanone
CID 109341636
[6-[(4-fluorophenyl)methylamino]pyrimidin-4-yl]-morpholin-4-ylmethanone
CID 109343536
[6-(3,5-dichloroanilino)pyrimidin-4-yl]-piperidin-1-ylmethanone
CID 109341792
1-[4-[6-[(4-methoxyphenyl)methylamino]pyrimidine-4-carbonyl]piperazin-1-yl]ethanone
CID 109346002
[6-(3-chloroanilino)pyrimidin-4-yl]-piperidin-1-ylmethanone
CID 109341728
(3-methylpiperidin-1-yl)-[6-(pyridin-4-ylmethylamino)pyrimidin-4-yl]methanone
CID 109350170

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[6-[(4-chlorophenyl)methylamino]pyrimidin-4-yl]methanone?
The IUPAC name of azepan-1-yl-[6-[(4-chlorophenyl)methylamino]pyrimidin-4-yl]methanone (CID 109348696) is azepan-1-yl-[6-[(4-chlorophenyl)methylamino]pyrimidin-4-yl]methanone.
What is the SMILES notation for azepan-1-yl-[6-[(4-chlorophenyl)methylamino]pyrimidin-4-yl]methanone?
The canonical SMILES for azepan-1-yl-[6-[(4-chlorophenyl)methylamino]pyrimidin-4-yl]methanone is O=C(c1cc(NCc2ccc(Cl)cc2)ncn1)N1CCCCCC1.
What is the InChIKey of azepan-1-yl-[6-[(4-chlorophenyl)methylamino]pyrimidin-4-yl]methanone?
The InChIKey is HRPDZNNMJCFEJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN4O/c19-15-7-5-14(6-8-15)12-20-17-11-16(21-13-22-17)18(24)23-9-3-1-2-4-10-23/h5-8,11,13H,1-4,9-10,12H2,(H,20,21,22).
What are the key properties of azepan-1-yl-[6-[(4-chlorophenyl)methylamino]pyrimidin-4-yl]methanone?
azepan-1-yl-[6-[(4-chlorophenyl)methylamino]pyrimidin-4-yl]methanone has a molecular weight of 344.85 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[6-[(4-chlorophenyl)methylamino]pyrimidin-4-yl]methanone is sourced from PubChem (CID 109348696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).