2-isocyanato-N-(4-methyl-6-oxo-1H-pyrimidin-2-yl)azepane-1-carboxamide

C13H17N5O3 — CID 135974561

IUPAC2-isocyanato-N-(4-methyl-6-oxo-1H-pyrimidin-2-yl)azepane-1-carboxamide
SMILESCc1cc(=O)[nH]c(NC(=O)N2CCCCCC2N=C=O)n1
InChIInChI=1S/C13H17N5O3/c1-9-7-11(20)16-12(15-9)17-13(21)18-6-4-2-3-5-10(18)14-8-19/h7,10H,2-6H2,1H3,(H2,15,16,17,20,21)
InChIKeyRPUGGHIQIGTZGR-UHFFFAOYSA-N
MW291.31 g/mol
LogP1.15
Rot. Bonds2

About 2-isocyanato-N-(4-methyl-6-oxo-1H-pyrimidin-2-yl)azepane-1-carboxamide

2-isocyanato-N-(4-methyl-6-oxo-1H-pyrimidin-2-yl)azepane-1-carboxamide (PubChem CID 135974561) has the molecular formula C13H17N5O3 and a molecular weight of 291.31 g/mol. Its IUPAC name is 2-isocyanato-N-(4-methyl-6-oxo-1H-pyrimidin-2-yl)azepane-1-carboxamide.

Molecular Properties

Compound Name2-isocyanato-N-(4-methyl-6-oxo-1H-pyrimidin-2-yl)azepane-1-carboxamide
PubChem CID135974561
Molecular FormulaC13H17N5O3
Molecular Weight291.31 g/mol
Exact Mass291.13
IUPAC Name2-isocyanato-N-(4-methyl-6-oxo-1H-pyrimidin-2-yl)azepane-1-carboxamide
SMILESCc1cc(=O)[nH]c(NC(=O)N2CCCCCC2N=C=O)n1
InChIInChI=1S/C13H17N5O3/c1-9-7-11(20)16-12(15-9)17-13(21)18-6-4-2-3-5-10(18)14-8-19/h7,10H,2-6H2,1H3,(H2,15,16,17,20,21)
InChIKeyRPUGGHIQIGTZGR-UHFFFAOYSA-N
XLogP1.15
TPSA107.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

2-[1,4]Diazepan-1-yl-6-methyl-3H-pyrimidin-4-one
CID 135417614
2(6-isocyanatohexylaminocarbonylamino)-6-methyl-4[1H]pyrimidinone
CID 135584193
2-(Dibutylamino)-6-methylpyrimidin-4(1H)-one
CID 135547801
2-azepan-1-yl-N-{2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]ethyl}acetamide
CID 136085481
N-Butyl-N'-(6-methyl-4-oxo-1,4-dihydropyrimidin-2-yl)urea
CID 135587710
2-Butylureido-6-methyl-4-pyrimidinone
CID 135708798
2-(Azepan-1-yl)-6-methylpyrimidin-4-ol
CID 135629606
1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-[6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexyl]urea
CID 135587708
2-(azepan-1-yl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136741318
2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-4-methyl-1H-pyrimidin-6-one
CID 137095085
1-(6-isocyanatohexyl)-3-(4-methyl-6-oxo-2,3-dihydro-1H-pyrimidin-2-yl)urea
CID 102219867
1-(3,6-Dimethyl-4-oxo-1,2-dihydropyrimidin-2-yl)-3-(6-isocyanatohexyl)urea
CID 134479025

Frequently Asked Questions

What is the IUPAC name of 2-isocyanato-N-(4-methyl-6-oxo-1H-pyrimidin-2-yl)azepane-1-carboxamide?
The IUPAC name of 2-isocyanato-N-(4-methyl-6-oxo-1H-pyrimidin-2-yl)azepane-1-carboxamide (CID 135974561) is 2-isocyanato-N-(4-methyl-6-oxo-1H-pyrimidin-2-yl)azepane-1-carboxamide.
What is the SMILES notation for 2-isocyanato-N-(4-methyl-6-oxo-1H-pyrimidin-2-yl)azepane-1-carboxamide?
The canonical SMILES for 2-isocyanato-N-(4-methyl-6-oxo-1H-pyrimidin-2-yl)azepane-1-carboxamide is Cc1cc(=O)[nH]c(NC(=O)N2CCCCCC2N=C=O)n1.
What is the InChIKey of 2-isocyanato-N-(4-methyl-6-oxo-1H-pyrimidin-2-yl)azepane-1-carboxamide?
The InChIKey is RPUGGHIQIGTZGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O3/c1-9-7-11(20)16-12(15-9)17-13(21)18-6-4-2-3-5-10(18)14-8-19/h7,10H,2-6H2,1H3,(H2,15,16,17,20,21).
What are the key properties of 2-isocyanato-N-(4-methyl-6-oxo-1H-pyrimidin-2-yl)azepane-1-carboxamide?
2-isocyanato-N-(4-methyl-6-oxo-1H-pyrimidin-2-yl)azepane-1-carboxamide has a molecular weight of 291.31 g/mol, XLogP of 1.15, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyanato-N-(4-methyl-6-oxo-1H-pyrimidin-2-yl)azepane-1-carboxamide is sourced from PubChem (CID 135974561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).