N-(2-phenylethyl)-4-pyrimidin-2-yl-1,4-diazepane-1-carboxamide

C18H23N5O — CID 119074881

IUPACN-(2-phenylethyl)-4-pyrimidin-2-yl-1,4-diazepane-1-carboxamide
SMILESO=C(NCCc1ccccc1)N1CCCN(c2ncccn2)CC1
InChIInChI=1S/C18H23N5O/c24-18(21-11-8-16-6-2-1-3-7-16)23-13-5-12-22(14-15-23)17-19-9-4-10-20-17/h1-4,6-7,9-10H,5,8,11-15H2,(H,21,24)
InChIKeyBDFJCUPANRZHHS-UHFFFAOYSA-N
MW325.42 g/mol
LogP1.94
Rot. Bonds4

About N-(2-phenylethyl)-4-pyrimidin-2-yl-1,4-diazepane-1-carboxamide

N-(2-phenylethyl)-4-pyrimidin-2-yl-1,4-diazepane-1-carboxamide (PubChem CID 119074881) has the molecular formula C18H23N5O and a molecular weight of 325.42 g/mol. Its IUPAC name is N-(2-phenylethyl)-4-pyrimidin-2-yl-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-(2-phenylethyl)-4-pyrimidin-2-yl-1,4-diazepane-1-carboxamide
PubChem CID119074881
Molecular FormulaC18H23N5O
Molecular Weight325.42 g/mol
Exact Mass325.19
IUPAC NameN-(2-phenylethyl)-4-pyrimidin-2-yl-1,4-diazepane-1-carboxamide
SMILESO=C(NCCc1ccccc1)N1CCCN(c2ncccn2)CC1
InChIInChI=1S/C18H23N5O/c24-18(21-11-8-16-6-2-1-3-7-16)23-13-5-12-22(14-15-23)17-19-9-4-10-20-17/h1-4,6-7,9-10H,5,8,11-15H2,(H,21,24)
InChIKeyBDFJCUPANRZHHS-UHFFFAOYSA-N
XLogP1.94
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.42
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-(2-phenylethyl)-4-pyrimidin-2-yl-1,4-diazepane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-(4-fluorophenyl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboxamide
CID 27532293
N-[2-(3-bromophenyl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboxamide
CID 108901769
N-(2-phenylethyl)-4-(4-piperidin-1-ylphenyl)piperazine-1-carboxamide
CID 113108912
N-(2-phenoxyethyl)-4-pyrimidin-2-ylpiperazine-1-carboxamide
CID 18532694
3-(2-phenylethylamino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 109024262
N-(2-propoxyethyl)-4-pyrimidin-2-yl-1,4-diazepane-1-carboxamide
CID 121495669
N-(4-phenylbutan-2-yl)-4-pyrimidin-2-ylpiperazine-1-carboxamide
CID 47015071
N-(2-phenylethyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidine-4-carboxamide
CID 109307879
N-(2-phenylethyl)-1-pyrimidin-2-ylpiperidine-4-carboxamide
CID 1442082
N-(1-benzylpiperidin-3-yl)-4-pyrimidin-2-yl-1,4-diazepane-1-carboxamide
CID 119066540
N-(2-phenylethyl)-1-pyrimidin-2-ylpiperidine-3-carboxamide
CID 3221429
4-(6-chloropyridine-3-carbonyl)-N-(2-phenylethyl)-1,4-diazepane-1-carboxamide
CID 23913452

Frequently Asked Questions

What is the IUPAC name of N-(2-phenylethyl)-4-pyrimidin-2-yl-1,4-diazepane-1-carboxamide?
The IUPAC name of N-(2-phenylethyl)-4-pyrimidin-2-yl-1,4-diazepane-1-carboxamide (CID 119074881) is N-(2-phenylethyl)-4-pyrimidin-2-yl-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-(2-phenylethyl)-4-pyrimidin-2-yl-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-(2-phenylethyl)-4-pyrimidin-2-yl-1,4-diazepane-1-carboxamide is O=C(NCCc1ccccc1)N1CCCN(c2ncccn2)CC1.
What is the InChIKey of N-(2-phenylethyl)-4-pyrimidin-2-yl-1,4-diazepane-1-carboxamide?
The InChIKey is BDFJCUPANRZHHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O/c24-18(21-11-8-16-6-2-1-3-7-16)23-13-5-12-22(14-15-23)17-19-9-4-10-20-17/h1-4,6-7,9-10H,5,8,11-15H2,(H,21,24).
What are the key properties of N-(2-phenylethyl)-4-pyrimidin-2-yl-1,4-diazepane-1-carboxamide?
N-(2-phenylethyl)-4-pyrimidin-2-yl-1,4-diazepane-1-carboxamide has a molecular weight of 325.42 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-phenylethyl)-4-pyrimidin-2-yl-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 119074881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).