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

C18H29N5O2 — CID 127245472

IUPAC1-(4,6-dimethylpyrimidin-2-yl)-N-methyl-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide
SMILESCNC(=O)C1CN(c2nc(C)cc(C)n2)CCN(C2CCOCC2)C1
InChIInChI=1S/C18H29N5O2/c1-13-10-14(2)21-18(20-13)23-7-6-22(16-4-8-25-9-5-16)11-15(12-23)17(24)19-3/h10,15-16H,4-9,11-12H2,1-3H3,(H,19,24)
InChIKeyZSJDZZGMRNTIMF-UHFFFAOYSA-N
MW347.46 g/mol
LogP0.76
Rot. Bonds3

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

1-(4,6-dimethylpyrimidin-2-yl)-N-methyl-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide (PubChem CID 127245472) has the molecular formula C18H29N5O2 and a molecular weight of 347.46 g/mol. Its IUPAC name is 1-(4,6-dimethylpyrimidin-2-yl)-N-methyl-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide.

Molecular Properties

Compound Name1-(4,6-dimethylpyrimidin-2-yl)-N-methyl-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide
PubChem CID127245472
Molecular FormulaC18H29N5O2
Molecular Weight347.46 g/mol
Exact Mass347.23
IUPAC Name1-(4,6-dimethylpyrimidin-2-yl)-N-methyl-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide
SMILESCNC(=O)C1CN(c2nc(C)cc(C)n2)CCN(C2CCOCC2)C1
InChIInChI=1S/C18H29N5O2/c1-13-10-14(2)21-18(20-13)23-7-6-22(16-4-8-25-9-5-16)11-15(12-23)17(24)19-3/h10,15-16H,4-9,11-12H2,1-3H3,(H,19,24)
InChIKeyZSJDZZGMRNTIMF-UHFFFAOYSA-N
XLogP0.76
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4,6-dimethylpyrimidin-2-yl)-N-methyl-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide?
The IUPAC name of 1-(4,6-dimethylpyrimidin-2-yl)-N-methyl-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide (CID 127245472) is 1-(4,6-dimethylpyrimidin-2-yl)-N-methyl-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide.
What is the SMILES notation for 1-(4,6-dimethylpyrimidin-2-yl)-N-methyl-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide?
The canonical SMILES for 1-(4,6-dimethylpyrimidin-2-yl)-N-methyl-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide is CNC(=O)C1CN(c2nc(C)cc(C)n2)CCN(C2CCOCC2)C1.
What is the InChIKey of 1-(4,6-dimethylpyrimidin-2-yl)-N-methyl-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide?
The InChIKey is ZSJDZZGMRNTIMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N5O2/c1-13-10-14(2)21-18(20-13)23-7-6-22(16-4-8-25-9-5-16)11-15(12-23)17(24)19-3/h10,15-16H,4-9,11-12H2,1-3H3,(H,19,24).
What are the key properties of 1-(4,6-dimethylpyrimidin-2-yl)-N-methyl-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide?
1-(4,6-dimethylpyrimidin-2-yl)-N-methyl-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide has a molecular weight of 347.46 g/mol, XLogP of 0.76, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,6-dimethylpyrimidin-2-yl)-N-methyl-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide is sourced from PubChem (CID 127245472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).