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

C15H25N5O2 — CID 121495669

IUPACN-(2-propoxyethyl)-4-pyrimidin-2-yl-1,4-diazepane-1-carboxamide
SMILESCCCOCCNC(=O)N1CCCN(c2ncccn2)CC1
InChIInChI=1S/C15H25N5O2/c1-2-12-22-13-7-18-15(21)20-9-4-8-19(10-11-20)14-16-5-3-6-17-14/h3,5-6H,2,4,7-13H2,1H3,(H,18,21)
InChIKeyYYIPFQAKSYZCRL-UHFFFAOYSA-N
MW307.40 g/mol
LogP1.12
Rot. Bonds6

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

N-(2-propoxyethyl)-4-pyrimidin-2-yl-1,4-diazepane-1-carboxamide (PubChem CID 121495669) has the molecular formula C15H25N5O2 and a molecular weight of 307.40 g/mol. Its IUPAC name is N-(2-propoxyethyl)-4-pyrimidin-2-yl-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-(2-propoxyethyl)-4-pyrimidin-2-yl-1,4-diazepane-1-carboxamide
PubChem CID121495669
Molecular FormulaC15H25N5O2
Molecular Weight307.40 g/mol
Exact Mass307.20
IUPAC NameN-(2-propoxyethyl)-4-pyrimidin-2-yl-1,4-diazepane-1-carboxamide
SMILESCCCOCCNC(=O)N1CCCN(c2ncccn2)CC1
InChIInChI=1S/C15H25N5O2/c1-2-12-22-13-7-18-15(21)20-9-4-8-19(10-11-20)14-16-5-3-6-17-14/h3,5-6H,2,4,7-13H2,1H3,(H,18,21)
InChIKeyYYIPFQAKSYZCRL-UHFFFAOYSA-N
XLogP1.12
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(2-phenylethyl)-4-pyrimidin-2-yl-1,4-diazepane-1-carboxamide
CID 119074881
N-(2-phenoxyethyl)-4-pyrimidin-2-ylpiperazine-1-carboxamide
CID 18532694
N-[2-(2,6-dimethylphenoxy)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboxamide
CID 112973312
4-pyrimidin-2-yl-N-[2-(2,3,6-trimethylphenoxy)ethyl]piperazine-1-carboxamide
CID 112974308
N-[2-(3-ethoxycyclobutyl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboxamide
CID 136535276
4-pyrimidin-2-yl-N-[2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)ethyl]piperazine-1-carboxamide
CID 112975037
N-(5-methyl-2-propylpyrazol-3-yl)-4-pyrimidin-2-yl-1,4-diazepane-1-carboxamide
CID 72879127
3-oxo-N-propyl-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide
CID 108940649
4-[[4-(4-ethoxypyrimidin-2-yl)-1,4-diazepane-1-carbonyl]amino]butanoic acid
CID 122022127
N-[3-(4-methylphenyl)-3-oxopropyl]-4-pyrimidin-2-ylpiperazine-1-carboxamide
CID 108874684
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

Frequently Asked Questions

What is the IUPAC name of N-(2-propoxyethyl)-4-pyrimidin-2-yl-1,4-diazepane-1-carboxamide?
The IUPAC name of N-(2-propoxyethyl)-4-pyrimidin-2-yl-1,4-diazepane-1-carboxamide (CID 121495669) is N-(2-propoxyethyl)-4-pyrimidin-2-yl-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-(2-propoxyethyl)-4-pyrimidin-2-yl-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-(2-propoxyethyl)-4-pyrimidin-2-yl-1,4-diazepane-1-carboxamide is CCCOCCNC(=O)N1CCCN(c2ncccn2)CC1.
What is the InChIKey of N-(2-propoxyethyl)-4-pyrimidin-2-yl-1,4-diazepane-1-carboxamide?
The InChIKey is YYIPFQAKSYZCRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N5O2/c1-2-12-22-13-7-18-15(21)20-9-4-8-19(10-11-20)14-16-5-3-6-17-14/h3,5-6H,2,4,7-13H2,1H3,(H,18,21).
What are the key properties of N-(2-propoxyethyl)-4-pyrimidin-2-yl-1,4-diazepane-1-carboxamide?
N-(2-propoxyethyl)-4-pyrimidin-2-yl-1,4-diazepane-1-carboxamide has a molecular weight of 307.40 g/mol, XLogP of 1.12, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-propoxyethyl)-4-pyrimidin-2-yl-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 121495669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).