ethyl 2-[(3-methoxyphenyl)methylamino]-4-methylpyrimidine-5-carboxylate

C16H19N3O3 — CID 20855185

IUPACethyl 2-[(3-methoxyphenyl)methylamino]-4-methylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(NCc2cccc(OC)c2)nc1C
InChIInChI=1S/C16H19N3O3/c1-4-22-15(20)14-10-18-16(19-11(14)2)17-9-12-6-5-7-13(8-12)21-3/h5-8,10H,4,9H2,1-3H3,(H,17,18,19)
InChIKeyIACZYTHMOJRHAP-UHFFFAOYSA-N
MW301.35 g/mol
LogP2.58
Rot. Bonds6

About ethyl 2-[(3-methoxyphenyl)methylamino]-4-methylpyrimidine-5-carboxylate

ethyl 2-[(3-methoxyphenyl)methylamino]-4-methylpyrimidine-5-carboxylate (PubChem CID 20855185) has the molecular formula C16H19N3O3 and a molecular weight of 301.35 g/mol. Its IUPAC name is ethyl 2-[(3-methoxyphenyl)methylamino]-4-methylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(3-methoxyphenyl)methylamino]-4-methylpyrimidine-5-carboxylate
PubChem CID20855185
Molecular FormulaC16H19N3O3
Molecular Weight301.35 g/mol
Exact Mass301.14
IUPAC Nameethyl 2-[(3-methoxyphenyl)methylamino]-4-methylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(NCc2cccc(OC)c2)nc1C
InChIInChI=1S/C16H19N3O3/c1-4-22-15(20)14-10-18-16(19-11(14)2)17-9-12-6-5-7-13(8-12)21-3/h5-8,10H,4,9H2,1-3H3,(H,17,18,19)
InChIKeyIACZYTHMOJRHAP-UHFFFAOYSA-N
XLogP2.58
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-(benzylamino)-4-methylpyrimidine-5-carboxylate
CID 667203
N-[(3-methoxyphenyl)methyl]-2-[(4-methoxyphenyl)methylamino]-4-methylpyrimidine-5-carboxamide
CID 20959741
ethyl 4-methyl-2-(pyridin-4-ylmethylamino)pyrimidine-5-carboxylate
CID 83178980
ethyl 4-methyl-2-[(6-methyl-3-pyridinyl)methylamino]pyrimidine-5-carboxylate
CID 83179210
2-[(3-methoxyphenyl)methylamino]-4-methyl-N-[(5-methylfuran-2-yl)methyl]pyrimidine-5-carboxamide
CID 20959670
2-[(3-methoxyphenyl)methylamino]-4-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]pyrimidine-5-carboxamide
CID 20959676
ethyl 4-methyl-2-[(3-methyl-4-pyridinyl)methylamino]pyrimidine-5-carboxylate
CID 114700911
ethyl 2-[(2-amino-2-methylpropyl)amino]-4-methylpyrimidine-5-carboxylate
CID 83181700
ethyl 2-[(4-fluorophenyl)methylamino]-4-[(4-methoxyphenyl)methylamino]pyrimidine-5-carboxylate
CID 178100051
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-[(3-methoxyphenyl)methylamino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 26442056

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-methoxyphenyl)methylamino]-4-methylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-[(3-methoxyphenyl)methylamino]-4-methylpyrimidine-5-carboxylate (CID 20855185) is ethyl 2-[(3-methoxyphenyl)methylamino]-4-methylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-[(3-methoxyphenyl)methylamino]-4-methylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-[(3-methoxyphenyl)methylamino]-4-methylpyrimidine-5-carboxylate is CCOC(=O)c1cnc(NCc2cccc(OC)c2)nc1C.
What is the InChIKey of ethyl 2-[(3-methoxyphenyl)methylamino]-4-methylpyrimidine-5-carboxylate?
The InChIKey is IACZYTHMOJRHAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3/c1-4-22-15(20)14-10-18-16(19-11(14)2)17-9-12-6-5-7-13(8-12)21-3/h5-8,10H,4,9H2,1-3H3,(H,17,18,19).
What are the key properties of ethyl 2-[(3-methoxyphenyl)methylamino]-4-methylpyrimidine-5-carboxylate?
ethyl 2-[(3-methoxyphenyl)methylamino]-4-methylpyrimidine-5-carboxylate has a molecular weight of 301.35 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-methoxyphenyl)methylamino]-4-methylpyrimidine-5-carboxylate is sourced from PubChem (CID 20855185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).