ethyl 4-methyl-2-(pyridin-4-ylmethylamino)pyrimidine-5-carboxylate

C14H16N4O2 — CID 83178980

IUPACethyl 4-methyl-2-(pyridin-4-ylmethylamino)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(NCc2ccncc2)nc1C
InChIInChI=1S/C14H16N4O2/c1-3-20-13(19)12-9-17-14(18-10(12)2)16-8-11-4-6-15-7-5-11/h4-7,9H,3,8H2,1-2H3,(H,16,17,18)
InChIKeyLHVVCIYLRXKXOQ-UHFFFAOYSA-N
MW272.31 g/mol
LogP1.97
Rot. Bonds5

About ethyl 4-methyl-2-(pyridin-4-ylmethylamino)pyrimidine-5-carboxylate

ethyl 4-methyl-2-(pyridin-4-ylmethylamino)pyrimidine-5-carboxylate (PubChem CID 83178980) has the molecular formula C14H16N4O2 and a molecular weight of 272.31 g/mol. Its IUPAC name is ethyl 4-methyl-2-(pyridin-4-ylmethylamino)pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-2-(pyridin-4-ylmethylamino)pyrimidine-5-carboxylate
PubChem CID83178980
Molecular FormulaC14H16N4O2
Molecular Weight272.31 g/mol
Exact Mass272.13
IUPAC Nameethyl 4-methyl-2-(pyridin-4-ylmethylamino)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(NCc2ccncc2)nc1C
InChIInChI=1S/C14H16N4O2/c1-3-20-13(19)12-9-17-14(18-10(12)2)16-8-11-4-6-15-7-5-11/h4-7,9H,3,8H2,1-2H3,(H,16,17,18)
InChIKeyLHVVCIYLRXKXOQ-UHFFFAOYSA-N
XLogP1.97
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.31
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-(benzylamino)-4-methylpyrimidine-5-carboxylate
CID 667203
ethyl 4-methyl-2-[(3-methyl-4-pyridinyl)methylamino]pyrimidine-5-carboxylate
CID 114700911
ethyl 4-methyl-2-[(6-methyl-3-pyridinyl)methylamino]pyrimidine-5-carboxylate
CID 83179210
ethyl 2-[(3-methoxyphenyl)methylamino]-4-methylpyrimidine-5-carboxylate
CID 20855185
ethyl 2-[(2-amino-2-methylpropyl)amino]-4-methylpyrimidine-5-carboxylate
CID 83181700
ethyl 2-methylsulfanyl-4-(pyridin-4-ylmethylamino)pyrimidine-5-carboxylate
CID 139270537
ethyl 2-(2-ethylbutylamino)-4-methylpyrimidine-5-carboxylate
CID 115967543
ethyl 4-methyl-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methylamino]pyrimidine-5-carboxylate
CID 126835547
ethyl 4-methyl-2-[(5-methyl-1,3-thiazol-2-yl)methylamino]pyrimidine-5-carboxylate
CID 103943012
ethyl 3-amino-2-(pyridin-4-ylmethylamino)benzoate
CID 115934090
ethyl 2-[(5-ethyl-1,3-oxazol-2-yl)methylamino]-4-methylpyrimidine-5-carboxylate
CID 104918606
ethyl 2-[(1-hydroxy-2-methylpropan-2-yl)amino]-4-methylpyrimidine-5-carboxylate
CID 83178152

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-2-(pyridin-4-ylmethylamino)pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-methyl-2-(pyridin-4-ylmethylamino)pyrimidine-5-carboxylate (CID 83178980) is ethyl 4-methyl-2-(pyridin-4-ylmethylamino)pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-methyl-2-(pyridin-4-ylmethylamino)pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-methyl-2-(pyridin-4-ylmethylamino)pyrimidine-5-carboxylate is CCOC(=O)c1cnc(NCc2ccncc2)nc1C.
What is the InChIKey of ethyl 4-methyl-2-(pyridin-4-ylmethylamino)pyrimidine-5-carboxylate?
The InChIKey is LHVVCIYLRXKXOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O2/c1-3-20-13(19)12-9-17-14(18-10(12)2)16-8-11-4-6-15-7-5-11/h4-7,9H,3,8H2,1-2H3,(H,16,17,18).
What are the key properties of ethyl 4-methyl-2-(pyridin-4-ylmethylamino)pyrimidine-5-carboxylate?
ethyl 4-methyl-2-(pyridin-4-ylmethylamino)pyrimidine-5-carboxylate has a molecular weight of 272.31 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-2-(pyridin-4-ylmethylamino)pyrimidine-5-carboxylate is sourced from PubChem (CID 83178980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).