N-methyl-1-(2-methylpyrimidin-4-yl)-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide

C17H27N5O2 — CID 118739977

IUPACN-methyl-1-(2-methylpyrimidin-4-yl)-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide
SMILESCNC(=O)C1CN(c2ccnc(C)n2)CCN(C2CCOCC2)C1
InChIInChI=1S/C17H27N5O2/c1-13-19-6-3-16(20-13)22-8-7-21(15-4-9-24-10-5-15)11-14(12-22)17(23)18-2/h3,6,14-15H,4-5,7-12H2,1-2H3,(H,18,23)
InChIKeyLEJQDFWMQSTHIL-UHFFFAOYSA-N
MW333.44 g/mol
LogP0.45
Rot. Bonds3

About N-methyl-1-(2-methylpyrimidin-4-yl)-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide

N-methyl-1-(2-methylpyrimidin-4-yl)-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide (PubChem CID 118739977) has the molecular formula C17H27N5O2 and a molecular weight of 333.44 g/mol. Its IUPAC name is N-methyl-1-(2-methylpyrimidin-4-yl)-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide.

Molecular Properties

Compound NameN-methyl-1-(2-methylpyrimidin-4-yl)-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide
PubChem CID118739977
Molecular FormulaC17H27N5O2
Molecular Weight333.44 g/mol
Exact Mass333.22
IUPAC NameN-methyl-1-(2-methylpyrimidin-4-yl)-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide
SMILESCNC(=O)C1CN(c2ccnc(C)n2)CCN(C2CCOCC2)C1
InChIInChI=1S/C17H27N5O2/c1-13-19-6-3-16(20-13)22-8-7-21(15-4-9-24-10-5-15)11-14(12-22)17(23)18-2/h3,6,14-15H,4-5,7-12H2,1-2H3,(H,18,23)
InChIKeyLEJQDFWMQSTHIL-UHFFFAOYSA-N
XLogP0.45
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-methyl-1-(2-methylpyrimidin-4-yl)-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide?
The IUPAC name of N-methyl-1-(2-methylpyrimidin-4-yl)-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide (CID 118739977) is N-methyl-1-(2-methylpyrimidin-4-yl)-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide.
What is the SMILES notation for N-methyl-1-(2-methylpyrimidin-4-yl)-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide?
The canonical SMILES for N-methyl-1-(2-methylpyrimidin-4-yl)-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide is CNC(=O)C1CN(c2ccnc(C)n2)CCN(C2CCOCC2)C1.
What is the InChIKey of N-methyl-1-(2-methylpyrimidin-4-yl)-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide?
The InChIKey is LEJQDFWMQSTHIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5O2/c1-13-19-6-3-16(20-13)22-8-7-21(15-4-9-24-10-5-15)11-14(12-22)17(23)18-2/h3,6,14-15H,4-5,7-12H2,1-2H3,(H,18,23).
What are the key properties of N-methyl-1-(2-methylpyrimidin-4-yl)-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide?
N-methyl-1-(2-methylpyrimidin-4-yl)-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide has a molecular weight of 333.44 g/mol, XLogP of 0.45, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-(2-methylpyrimidin-4-yl)-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide is sourced from PubChem (CID 118739977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).