ethyl 4-methyl-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methylamino]pyrimidine-5-carboxylate

C12H16N6O3 — CID 126835547

IUPACethyl 4-methyl-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methylamino]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(NCc2n[nH]c(=O)n2C)nc1C
InChIInChI=1S/C12H16N6O3/c1-4-21-10(19)8-5-13-11(15-7(8)2)14-6-9-16-17-12(20)18(9)3/h5H,4,6H2,1-3H3,(H,17,20)(H,13,14,15)
InChIKeyDUGBRICKZYASPB-UHFFFAOYSA-N
MW292.30 g/mol
LogP-0.00
Rot. Bonds5

About ethyl 4-methyl-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methylamino]pyrimidine-5-carboxylate

ethyl 4-methyl-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methylamino]pyrimidine-5-carboxylate (PubChem CID 126835547) has the molecular formula C12H16N6O3 and a molecular weight of 292.30 g/mol. Its IUPAC name is ethyl 4-methyl-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methylamino]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methylamino]pyrimidine-5-carboxylate
PubChem CID126835547
Molecular FormulaC12H16N6O3
Molecular Weight292.30 g/mol
Exact Mass292.13
IUPAC Nameethyl 4-methyl-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methylamino]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(NCc2n[nH]c(=O)n2C)nc1C
InChIInChI=1S/C12H16N6O3/c1-4-21-10(19)8-5-13-11(15-7(8)2)14-6-9-16-17-12(20)18(9)3/h5H,4,6H2,1-3H3,(H,17,20)(H,13,14,15)
InChIKeyDUGBRICKZYASPB-UHFFFAOYSA-N
XLogP-0.00
TPSA114.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.30
LogP ≤ 5-0.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl 4-methyl-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methylamino]pyrimidine-5-carboxylate with MolForge

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Related Compounds

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CID 667203
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ethyl 2-[(2-amino-2-methylpropyl)amino]-4-methylpyrimidine-5-carboxylate
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CID 20855185
ethyl 4-methyl-2-[(5-methyl-1,3-thiazol-2-yl)methylamino]pyrimidine-5-carboxylate
CID 103943012
ethyl 4-methyl-2-(2-pyrazol-1-ylethylamino)pyrimidine-5-carboxylate
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ethyl 4-methyl-2-[2-(6-oxo-1H-pyridin-3-yl)ethylamino]pyrimidine-5-carboxylate
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Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methylamino]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-methyl-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methylamino]pyrimidine-5-carboxylate (CID 126835547) is ethyl 4-methyl-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methylamino]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-methyl-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methylamino]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-methyl-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methylamino]pyrimidine-5-carboxylate is CCOC(=O)c1cnc(NCc2n[nH]c(=O)n2C)nc1C.
What is the InChIKey of ethyl 4-methyl-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methylamino]pyrimidine-5-carboxylate?
The InChIKey is DUGBRICKZYASPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N6O3/c1-4-21-10(19)8-5-13-11(15-7(8)2)14-6-9-16-17-12(20)18(9)3/h5H,4,6H2,1-3H3,(H,17,20)(H,13,14,15).
What are the key properties of ethyl 4-methyl-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methylamino]pyrimidine-5-carboxylate?
ethyl 4-methyl-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methylamino]pyrimidine-5-carboxylate has a molecular weight of 292.30 g/mol, XLogP of -0.00, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methylamino]pyrimidine-5-carboxylate is sourced from PubChem (CID 126835547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).