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

C14H20N4O2 — CID 66589974

IUPACmethyl 2-(4-cyclopropyl-1,4-diazepan-1-yl)pyrimidine-5-carboxylate
SMILESCOC(=O)c1cnc(N2CCCN(C3CC3)CC2)nc1
InChIInChI=1S/C14H20N4O2/c1-20-13(19)11-9-15-14(16-10-11)18-6-2-5-17(7-8-18)12-3-4-12/h9-10,12H,2-8H2,1H3
InChIKeyMRGAYZLBSLAPEY-UHFFFAOYSA-N
MW276.34 g/mol
LogP0.94
Rot. Bonds3

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

methyl 2-(4-cyclopropyl-1,4-diazepan-1-yl)pyrimidine-5-carboxylate (PubChem CID 66589974) has the molecular formula C14H20N4O2 and a molecular weight of 276.34 g/mol. Its IUPAC name is methyl 2-(4-cyclopropyl-1,4-diazepan-1-yl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-(4-cyclopropyl-1,4-diazepan-1-yl)pyrimidine-5-carboxylate
PubChem CID66589974
Molecular FormulaC14H20N4O2
Molecular Weight276.34 g/mol
Exact Mass276.16
IUPAC Namemethyl 2-(4-cyclopropyl-1,4-diazepan-1-yl)pyrimidine-5-carboxylate
SMILESCOC(=O)c1cnc(N2CCCN(C3CC3)CC2)nc1
InChIInChI=1S/C14H20N4O2/c1-20-13(19)11-9-15-14(16-10-11)18-6-2-5-17(7-8-18)12-3-4-12/h9-10,12H,2-8H2,1H3
InChIKeyMRGAYZLBSLAPEY-UHFFFAOYSA-N
XLogP0.94
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-cyclopropyl-1,4-diazepan-1-yl)pyrimidine-5-carboxylate?
The IUPAC name of methyl 2-(4-cyclopropyl-1,4-diazepan-1-yl)pyrimidine-5-carboxylate (CID 66589974) is methyl 2-(4-cyclopropyl-1,4-diazepan-1-yl)pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 2-(4-cyclopropyl-1,4-diazepan-1-yl)pyrimidine-5-carboxylate?
The canonical SMILES for methyl 2-(4-cyclopropyl-1,4-diazepan-1-yl)pyrimidine-5-carboxylate is COC(=O)c1cnc(N2CCCN(C3CC3)CC2)nc1.
What is the InChIKey of methyl 2-(4-cyclopropyl-1,4-diazepan-1-yl)pyrimidine-5-carboxylate?
The InChIKey is MRGAYZLBSLAPEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O2/c1-20-13(19)11-9-15-14(16-10-11)18-6-2-5-17(7-8-18)12-3-4-12/h9-10,12H,2-8H2,1H3.
What are the key properties of methyl 2-(4-cyclopropyl-1,4-diazepan-1-yl)pyrimidine-5-carboxylate?
methyl 2-(4-cyclopropyl-1,4-diazepan-1-yl)pyrimidine-5-carboxylate has a molecular weight of 276.34 g/mol, XLogP of 0.94, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-cyclopropyl-1,4-diazepan-1-yl)pyrimidine-5-carboxylate is sourced from PubChem (CID 66589974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).