methyl 4-(2,4-dimethyl-1,4-diazepan-1-yl)pyrimidine-5-carboxylate

C13H20N4O2 — CID 114214778

IUPACmethyl 4-(2,4-dimethyl-1,4-diazepan-1-yl)pyrimidine-5-carboxylate
SMILESCOC(=O)c1cncnc1N1CCCN(C)CC1C
InChIInChI=1S/C13H20N4O2/c1-10-8-16(2)5-4-6-17(10)12-11(13(18)19-3)7-14-9-15-12/h7,9-10H,4-6,8H2,1-3H3
InChIKeyQJXMRFDMVQWNJG-UHFFFAOYSA-N
MW264.33 g/mol
LogP0.79
Rot. Bonds2

About methyl 4-(2,4-dimethyl-1,4-diazepan-1-yl)pyrimidine-5-carboxylate

methyl 4-(2,4-dimethyl-1,4-diazepan-1-yl)pyrimidine-5-carboxylate (PubChem CID 114214778) has the molecular formula C13H20N4O2 and a molecular weight of 264.33 g/mol. Its IUPAC name is methyl 4-(2,4-dimethyl-1,4-diazepan-1-yl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2,4-dimethyl-1,4-diazepan-1-yl)pyrimidine-5-carboxylate
PubChem CID114214778
Molecular FormulaC13H20N4O2
Molecular Weight264.33 g/mol
Exact Mass264.16
IUPAC Namemethyl 4-(2,4-dimethyl-1,4-diazepan-1-yl)pyrimidine-5-carboxylate
SMILESCOC(=O)c1cncnc1N1CCCN(C)CC1C
InChIInChI=1S/C13H20N4O2/c1-10-8-16(2)5-4-6-17(10)12-11(13(18)19-3)7-14-9-15-12/h7,9-10H,4-6,8H2,1-3H3
InChIKeyQJXMRFDMVQWNJG-UHFFFAOYSA-N
XLogP0.79
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(2,4-dimethyl-1,4-diazepan-1-yl)pyrimidine-5-carboxylate?
The IUPAC name of methyl 4-(2,4-dimethyl-1,4-diazepan-1-yl)pyrimidine-5-carboxylate (CID 114214778) is methyl 4-(2,4-dimethyl-1,4-diazepan-1-yl)pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 4-(2,4-dimethyl-1,4-diazepan-1-yl)pyrimidine-5-carboxylate?
The canonical SMILES for methyl 4-(2,4-dimethyl-1,4-diazepan-1-yl)pyrimidine-5-carboxylate is COC(=O)c1cncnc1N1CCCN(C)CC1C.
What is the InChIKey of methyl 4-(2,4-dimethyl-1,4-diazepan-1-yl)pyrimidine-5-carboxylate?
The InChIKey is QJXMRFDMVQWNJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O2/c1-10-8-16(2)5-4-6-17(10)12-11(13(18)19-3)7-14-9-15-12/h7,9-10H,4-6,8H2,1-3H3.
What are the key properties of methyl 4-(2,4-dimethyl-1,4-diazepan-1-yl)pyrimidine-5-carboxylate?
methyl 4-(2,4-dimethyl-1,4-diazepan-1-yl)pyrimidine-5-carboxylate has a molecular weight of 264.33 g/mol, XLogP of 0.79, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2,4-dimethyl-1,4-diazepan-1-yl)pyrimidine-5-carboxylate is sourced from PubChem (CID 114214778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).