methyl 4-[3-(dimethylamino)pyrrolidin-1-yl]pyrimidine-5-carboxylate

C12H18N4O2 — CID 114214390

IUPACmethyl 4-[3-(dimethylamino)pyrrolidin-1-yl]pyrimidine-5-carboxylate
SMILESCOC(=O)c1cncnc1N1CCC(N(C)C)C1
InChIInChI=1S/C12H18N4O2/c1-15(2)9-4-5-16(7-9)11-10(12(17)18-3)6-13-8-14-11/h6,8-9H,4-5,7H2,1-3H3
InChIKeyAEXTZZQBVOLMRY-UHFFFAOYSA-N
MW250.30 g/mol
LogP0.40
Rot. Bonds3

About methyl 4-[3-(dimethylamino)pyrrolidin-1-yl]pyrimidine-5-carboxylate

methyl 4-[3-(dimethylamino)pyrrolidin-1-yl]pyrimidine-5-carboxylate (PubChem CID 114214390) has the molecular formula C12H18N4O2 and a molecular weight of 250.30 g/mol. Its IUPAC name is methyl 4-[3-(dimethylamino)pyrrolidin-1-yl]pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-[3-(dimethylamino)pyrrolidin-1-yl]pyrimidine-5-carboxylate
PubChem CID114214390
Molecular FormulaC12H18N4O2
Molecular Weight250.30 g/mol
Exact Mass250.14
IUPAC Namemethyl 4-[3-(dimethylamino)pyrrolidin-1-yl]pyrimidine-5-carboxylate
SMILESCOC(=O)c1cncnc1N1CCC(N(C)C)C1
InChIInChI=1S/C12H18N4O2/c1-15(2)9-4-5-16(7-9)11-10(12(17)18-3)6-13-8-14-11/h6,8-9H,4-5,7H2,1-3H3
InChIKeyAEXTZZQBVOLMRY-UHFFFAOYSA-N
XLogP0.40
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 50.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(dimethylamino)pyrrolidin-1-yl]pyrimidine-5-carboxylate?
The IUPAC name of methyl 4-[3-(dimethylamino)pyrrolidin-1-yl]pyrimidine-5-carboxylate (CID 114214390) is methyl 4-[3-(dimethylamino)pyrrolidin-1-yl]pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 4-[3-(dimethylamino)pyrrolidin-1-yl]pyrimidine-5-carboxylate?
The canonical SMILES for methyl 4-[3-(dimethylamino)pyrrolidin-1-yl]pyrimidine-5-carboxylate is COC(=O)c1cncnc1N1CCC(N(C)C)C1.
What is the InChIKey of methyl 4-[3-(dimethylamino)pyrrolidin-1-yl]pyrimidine-5-carboxylate?
The InChIKey is AEXTZZQBVOLMRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O2/c1-15(2)9-4-5-16(7-9)11-10(12(17)18-3)6-13-8-14-11/h6,8-9H,4-5,7H2,1-3H3.
What are the key properties of methyl 4-[3-(dimethylamino)pyrrolidin-1-yl]pyrimidine-5-carboxylate?
methyl 4-[3-(dimethylamino)pyrrolidin-1-yl]pyrimidine-5-carboxylate has a molecular weight of 250.30 g/mol, XLogP of 0.40, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(dimethylamino)pyrrolidin-1-yl]pyrimidine-5-carboxylate is sourced from PubChem (CID 114214390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).