methyl 4-(methylamino)-2-(1-methylpyrrolidin-3-yl)pyrimidine-5-carboxylate

C12H18N4O2 — CID 116865086

IUPACmethyl 4-(methylamino)-2-(1-methylpyrrolidin-3-yl)pyrimidine-5-carboxylate
SMILESCNc1nc(C2CCN(C)C2)ncc1C(=O)OC
InChIInChI=1S/C12H18N4O2/c1-13-11-9(12(17)18-3)6-14-10(15-11)8-4-5-16(2)7-8/h6,8H,4-5,7H2,1-3H3,(H,13,14,15)
InChIKeyRKFJYZSUZKLHPV-UHFFFAOYSA-N
MW250.30 g/mol
LogP0.72
Rot. Bonds3

About methyl 4-(methylamino)-2-(1-methylpyrrolidin-3-yl)pyrimidine-5-carboxylate

methyl 4-(methylamino)-2-(1-methylpyrrolidin-3-yl)pyrimidine-5-carboxylate (PubChem CID 116865086) has the molecular formula C12H18N4O2 and a molecular weight of 250.30 g/mol. Its IUPAC name is methyl 4-(methylamino)-2-(1-methylpyrrolidin-3-yl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-(methylamino)-2-(1-methylpyrrolidin-3-yl)pyrimidine-5-carboxylate
PubChem CID116865086
Molecular FormulaC12H18N4O2
Molecular Weight250.30 g/mol
Exact Mass250.14
IUPAC Namemethyl 4-(methylamino)-2-(1-methylpyrrolidin-3-yl)pyrimidine-5-carboxylate
SMILESCNc1nc(C2CCN(C)C2)ncc1C(=O)OC
InChIInChI=1S/C12H18N4O2/c1-13-11-9(12(17)18-3)6-14-10(15-11)8-4-5-16(2)7-8/h6,8H,4-5,7H2,1-3H3,(H,13,14,15)
InChIKeyRKFJYZSUZKLHPV-UHFFFAOYSA-N
XLogP0.72
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(methylamino)-2-(1-methylpyrrolidin-3-yl)pyrimidine-5-carboxylate?
The IUPAC name of methyl 4-(methylamino)-2-(1-methylpyrrolidin-3-yl)pyrimidine-5-carboxylate (CID 116865086) is methyl 4-(methylamino)-2-(1-methylpyrrolidin-3-yl)pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 4-(methylamino)-2-(1-methylpyrrolidin-3-yl)pyrimidine-5-carboxylate?
The canonical SMILES for methyl 4-(methylamino)-2-(1-methylpyrrolidin-3-yl)pyrimidine-5-carboxylate is CNc1nc(C2CCN(C)C2)ncc1C(=O)OC.
What is the InChIKey of methyl 4-(methylamino)-2-(1-methylpyrrolidin-3-yl)pyrimidine-5-carboxylate?
The InChIKey is RKFJYZSUZKLHPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O2/c1-13-11-9(12(17)18-3)6-14-10(15-11)8-4-5-16(2)7-8/h6,8H,4-5,7H2,1-3H3,(H,13,14,15).
What are the key properties of methyl 4-(methylamino)-2-(1-methylpyrrolidin-3-yl)pyrimidine-5-carboxylate?
methyl 4-(methylamino)-2-(1-methylpyrrolidin-3-yl)pyrimidine-5-carboxylate has a molecular weight of 250.30 g/mol, XLogP of 0.72, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(methylamino)-2-(1-methylpyrrolidin-3-yl)pyrimidine-5-carboxylate is sourced from PubChem (CID 116865086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).