methyl 4-[(1-methylpyrrolidin-2-yl)methylamino]pyrimidine-2-carboxylate

C12H18N4O2 — CID 114138490

IUPACmethyl 4-[(1-methylpyrrolidin-2-yl)methylamino]pyrimidine-2-carboxylate
SMILESCOC(=O)c1nccc(NCC2CCCN2C)n1
InChIInChI=1S/C12H18N4O2/c1-16-7-3-4-9(16)8-14-10-5-6-13-11(15-10)12(17)18-2/h5-6,9H,3-4,7-8H2,1-2H3,(H,13,14,15)
InChIKeyMFBUTPCBJBYNBW-UHFFFAOYSA-N
MW250.30 g/mol
LogP0.77
Rot. Bonds4

About methyl 4-[(1-methylpyrrolidin-2-yl)methylamino]pyrimidine-2-carboxylate

methyl 4-[(1-methylpyrrolidin-2-yl)methylamino]pyrimidine-2-carboxylate (PubChem CID 114138490) has the molecular formula C12H18N4O2 and a molecular weight of 250.30 g/mol. Its IUPAC name is methyl 4-[(1-methylpyrrolidin-2-yl)methylamino]pyrimidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(1-methylpyrrolidin-2-yl)methylamino]pyrimidine-2-carboxylate
PubChem CID114138490
Molecular FormulaC12H18N4O2
Molecular Weight250.30 g/mol
Exact Mass250.14
IUPAC Namemethyl 4-[(1-methylpyrrolidin-2-yl)methylamino]pyrimidine-2-carboxylate
SMILESCOC(=O)c1nccc(NCC2CCCN2C)n1
InChIInChI=1S/C12H18N4O2/c1-16-7-3-4-9(16)8-14-10-5-6-13-11(15-10)12(17)18-2/h5-6,9H,3-4,7-8H2,1-2H3,(H,13,14,15)
InChIKeyMFBUTPCBJBYNBW-UHFFFAOYSA-N
XLogP0.77
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-(2,2-dicyclopropylethylamino)pyrimidine-2-carboxylate
CID 66285080
methyl 4-[(1-methylpiperidin-3-yl)amino]pyrimidine-2-carboxylate
CID 66284636
methyl 4-[(1-methylpiperidin-2-yl)methylamino]pyridine-2-carboxylate
CID 66285860
methyl 6-[(1-methylpiperidin-2-yl)methylamino]pyrazine-2-carboxylate
CID 66457311
methyl 2-[(1-methylpiperidin-2-yl)methylamino]-1,3-thiazole-5-carboxylate
CID 80571000
2-chloro-6-[(1-methylpyrrolidin-2-yl)methylamino]pyridine-4-carboxylic acid
CID 114137693
4-methyl-2-[(1-methylpyrrolidin-2-yl)methylamino]pyridine-3-carboxylic acid
CID 106022164
methyl 4-[[2-(aminomethyl)cyclopentyl]amino]pyrimidine-2-carboxylate
CID 66285311
methyl 4-[(3-methoxy-3-oxopropyl)amino]pyrimidine-2-carboxylate
CID 66285632
6-chloro-N-[(1-methylpiperidin-2-yl)methyl]pyridin-2-amine
CID 63586179
2-N-[(1-methylpyrrolidin-2-yl)methyl]pyrimidine-2,4-diamine
CID 106028625
3-[(1-methylpyrrolidin-2-yl)methylamino]pyridine-2-carboxylic acid
CID 106022139

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1-methylpyrrolidin-2-yl)methylamino]pyrimidine-2-carboxylate?
The IUPAC name of methyl 4-[(1-methylpyrrolidin-2-yl)methylamino]pyrimidine-2-carboxylate (CID 114138490) is methyl 4-[(1-methylpyrrolidin-2-yl)methylamino]pyrimidine-2-carboxylate.
What is the SMILES notation for methyl 4-[(1-methylpyrrolidin-2-yl)methylamino]pyrimidine-2-carboxylate?
The canonical SMILES for methyl 4-[(1-methylpyrrolidin-2-yl)methylamino]pyrimidine-2-carboxylate is COC(=O)c1nccc(NCC2CCCN2C)n1.
What is the InChIKey of methyl 4-[(1-methylpyrrolidin-2-yl)methylamino]pyrimidine-2-carboxylate?
The InChIKey is MFBUTPCBJBYNBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O2/c1-16-7-3-4-9(16)8-14-10-5-6-13-11(15-10)12(17)18-2/h5-6,9H,3-4,7-8H2,1-2H3,(H,13,14,15).
What are the key properties of methyl 4-[(1-methylpyrrolidin-2-yl)methylamino]pyrimidine-2-carboxylate?
methyl 4-[(1-methylpyrrolidin-2-yl)methylamino]pyrimidine-2-carboxylate has a molecular weight of 250.30 g/mol, XLogP of 0.77, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1-methylpyrrolidin-2-yl)methylamino]pyrimidine-2-carboxylate is sourced from PubChem (CID 114138490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).