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

C18H29N5O2 — CID 118740006

IUPACN,N-dimethyl-1-(6-methylpyrimidin-4-yl)-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide
SMILESCc1cc(N2CCN(C3CCOCC3)CC(C(=O)N(C)C)C2)ncn1
InChIInChI=1S/C18H29N5O2/c1-14-10-17(20-13-19-14)23-7-6-22(16-4-8-25-9-5-16)11-15(12-23)18(24)21(2)3/h10,13,15-16H,4-9,11-12H2,1-3H3
InChIKeyAACDTBJRUQPJFM-UHFFFAOYSA-N
MW347.46 g/mol
LogP0.79
Rot. Bonds3

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

N,N-dimethyl-1-(6-methylpyrimidin-4-yl)-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide (PubChem CID 118740006) has the molecular formula C18H29N5O2 and a molecular weight of 347.46 g/mol. Its IUPAC name is N,N-dimethyl-1-(6-methylpyrimidin-4-yl)-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide.

Molecular Properties

Compound NameN,N-dimethyl-1-(6-methylpyrimidin-4-yl)-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide
PubChem CID118740006
Molecular FormulaC18H29N5O2
Molecular Weight347.46 g/mol
Exact Mass347.23
IUPAC NameN,N-dimethyl-1-(6-methylpyrimidin-4-yl)-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide
SMILESCc1cc(N2CCN(C3CCOCC3)CC(C(=O)N(C)C)C2)ncn1
InChIInChI=1S/C18H29N5O2/c1-14-10-17(20-13-19-14)23-7-6-22(16-4-8-25-9-5-16)11-15(12-23)18(24)21(2)3/h10,13,15-16H,4-9,11-12H2,1-3H3
InChIKeyAACDTBJRUQPJFM-UHFFFAOYSA-N
XLogP0.79
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-1-(6-methylpyrimidin-4-yl)-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide?
The IUPAC name of N,N-dimethyl-1-(6-methylpyrimidin-4-yl)-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide (CID 118740006) is N,N-dimethyl-1-(6-methylpyrimidin-4-yl)-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide.
What is the SMILES notation for N,N-dimethyl-1-(6-methylpyrimidin-4-yl)-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide?
The canonical SMILES for N,N-dimethyl-1-(6-methylpyrimidin-4-yl)-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide is Cc1cc(N2CCN(C3CCOCC3)CC(C(=O)N(C)C)C2)ncn1.
What is the InChIKey of N,N-dimethyl-1-(6-methylpyrimidin-4-yl)-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide?
The InChIKey is AACDTBJRUQPJFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N5O2/c1-14-10-17(20-13-19-14)23-7-6-22(16-4-8-25-9-5-16)11-15(12-23)18(24)21(2)3/h10,13,15-16H,4-9,11-12H2,1-3H3.
What are the key properties of N,N-dimethyl-1-(6-methylpyrimidin-4-yl)-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide?
N,N-dimethyl-1-(6-methylpyrimidin-4-yl)-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide has a molecular weight of 347.46 g/mol, XLogP of 0.79, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-1-(6-methylpyrimidin-4-yl)-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide is sourced from PubChem (CID 118740006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).