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

C17H27N5O2 — CID 118740011

IUPACN,N-dimethyl-1-(oxan-4-yl)-4-pyrimidin-4-yl-1,4-diazepane-6-carboxamide
SMILESCN(C)C(=O)C1CN(c2ccncn2)CCN(C2CCOCC2)C1
InChIInChI=1S/C17H27N5O2/c1-20(2)17(23)14-11-21(15-4-9-24-10-5-15)7-8-22(12-14)16-3-6-18-13-19-16/h3,6,13-15H,4-5,7-12H2,1-2H3
InChIKeySRTCUTUJHCHCQC-UHFFFAOYSA-N
MW333.44 g/mol
LogP0.48
Rot. Bonds3

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

N,N-dimethyl-1-(oxan-4-yl)-4-pyrimidin-4-yl-1,4-diazepane-6-carboxamide (PubChem CID 118740011) has the molecular formula C17H27N5O2 and a molecular weight of 333.44 g/mol. Its IUPAC name is N,N-dimethyl-1-(oxan-4-yl)-4-pyrimidin-4-yl-1,4-diazepane-6-carboxamide.

Molecular Properties

Compound NameN,N-dimethyl-1-(oxan-4-yl)-4-pyrimidin-4-yl-1,4-diazepane-6-carboxamide
PubChem CID118740011
Molecular FormulaC17H27N5O2
Molecular Weight333.44 g/mol
Exact Mass333.22
IUPAC NameN,N-dimethyl-1-(oxan-4-yl)-4-pyrimidin-4-yl-1,4-diazepane-6-carboxamide
SMILESCN(C)C(=O)C1CN(c2ccncn2)CCN(C2CCOCC2)C1
InChIInChI=1S/C17H27N5O2/c1-20(2)17(23)14-11-21(15-4-9-24-10-5-15)7-8-22(12-14)16-3-6-18-13-19-16/h3,6,13-15H,4-5,7-12H2,1-2H3
InChIKeySRTCUTUJHCHCQC-UHFFFAOYSA-N
XLogP0.48
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 50.48
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-(oxan-4-yl)-4-pyrimidin-4-yl-1,4-diazepane-6-carboxamide?
The IUPAC name of N,N-dimethyl-1-(oxan-4-yl)-4-pyrimidin-4-yl-1,4-diazepane-6-carboxamide (CID 118740011) is N,N-dimethyl-1-(oxan-4-yl)-4-pyrimidin-4-yl-1,4-diazepane-6-carboxamide.
What is the SMILES notation for N,N-dimethyl-1-(oxan-4-yl)-4-pyrimidin-4-yl-1,4-diazepane-6-carboxamide?
The canonical SMILES for N,N-dimethyl-1-(oxan-4-yl)-4-pyrimidin-4-yl-1,4-diazepane-6-carboxamide is CN(C)C(=O)C1CN(c2ccncn2)CCN(C2CCOCC2)C1.
What is the InChIKey of N,N-dimethyl-1-(oxan-4-yl)-4-pyrimidin-4-yl-1,4-diazepane-6-carboxamide?
The InChIKey is SRTCUTUJHCHCQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5O2/c1-20(2)17(23)14-11-21(15-4-9-24-10-5-15)7-8-22(12-14)16-3-6-18-13-19-16/h3,6,13-15H,4-5,7-12H2,1-2H3.
What are the key properties of N,N-dimethyl-1-(oxan-4-yl)-4-pyrimidin-4-yl-1,4-diazepane-6-carboxamide?
N,N-dimethyl-1-(oxan-4-yl)-4-pyrimidin-4-yl-1,4-diazepane-6-carboxamide has a molecular weight of 333.44 g/mol, XLogP of 0.48, 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-(oxan-4-yl)-4-pyrimidin-4-yl-1,4-diazepane-6-carboxamide is sourced from PubChem (CID 118740011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).