ethyl 2-(4-methoxyphenyl)-4-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]pyrimidine-5-carboxylate

C23H26N6O3 — CID 108773563

IUPACethyl 2-(4-methoxyphenyl)-4-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(-c2ccc(OC)cc2)nc1N1CCN(c2cc(C)ncn2)CC1
InChIInChI=1S/C23H26N6O3/c1-4-32-23(30)19-14-24-21(17-5-7-18(31-3)8-6-17)27-22(19)29-11-9-28(10-12-29)20-13-16(2)25-15-26-20/h5-8,13-15H,4,9-12H2,1-3H3
InChIKeyUXRFAONIJIDHIH-UHFFFAOYSA-N
MW434.50 g/mol
LogP2.75
Rot. Bonds6

About ethyl 2-(4-methoxyphenyl)-4-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]pyrimidine-5-carboxylate

ethyl 2-(4-methoxyphenyl)-4-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]pyrimidine-5-carboxylate (PubChem CID 108773563) has the molecular formula C23H26N6O3 and a molecular weight of 434.50 g/mol. Its IUPAC name is ethyl 2-(4-methoxyphenyl)-4-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(4-methoxyphenyl)-4-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]pyrimidine-5-carboxylate
PubChem CID108773563
Molecular FormulaC23H26N6O3
Molecular Weight434.50 g/mol
Exact Mass434.21
IUPAC Nameethyl 2-(4-methoxyphenyl)-4-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(-c2ccc(OC)cc2)nc1N1CCN(c2cc(C)ncn2)CC1
InChIInChI=1S/C23H26N6O3/c1-4-32-23(30)19-14-24-21(17-5-7-18(31-3)8-6-17)27-22(19)29-11-9-28(10-12-29)20-13-16(2)25-15-26-20/h5-8,13-15H,4,9-12H2,1-3H3
InChIKeyUXRFAONIJIDHIH-UHFFFAOYSA-N
XLogP2.75
TPSA93.57 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

ethyl 4-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]-2-methylsulfanylpyrimidine-5-carboxylate
CID 108773540
ethyl 2-phenyl-4-thiomorpholin-4-ylpyrimidine-5-carboxylate
CID 1474606
ethyl 4-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-2-phenylpyrimidine-5-carboxylate
CID 108772756
ethyl 4-(2,5-dihydropyrrol-1-yl)-2-phenylpyrimidine-5-carboxylate
CID 59517593
ethyl 2-(3-methylphenyl)-4-(4-quinolin-2-ylpiperazin-1-yl)pyrimidine-5-carboxylate
CID 108776903
ethyl 2-pyridin-3-yl-4-pyrrolidin-1-ylpyrimidine-5-carboxylate
CID 59517680
ethyl 2-(furan-2-yl)-4-(4-methylpiperazin-1-yl)pyrimidine-5-carboxylate
CID 59517674
4-[4-(4-methoxyphenyl)piperazin-1-yl]-6-methylpyrimidine
CID 163353209
2-(4-ethoxyphenyl)-4-piperidin-1-ylpyrimidine-5-carboxylic acid
CID 53214932
4-(4-ethylpiperazin-1-yl)-N-(2-methoxyethyl)-2-(4-methoxyphenyl)pyrimidine-5-carboxamide
CID 42671014
ethyl 4-chloro-2-(4-methylphenyl)pyrimidine-5-carboxylate
CID 82169020
ethyl 4-(6-methoxy-4-oxospiro[3H-chromene-2,3'-pyrrolidine]-1'-yl)-2-(3-methylphenyl)pyrimidine-5-carboxylate
CID 108778715

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-methoxyphenyl)-4-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-(4-methoxyphenyl)-4-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]pyrimidine-5-carboxylate (CID 108773563) is ethyl 2-(4-methoxyphenyl)-4-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-(4-methoxyphenyl)-4-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-(4-methoxyphenyl)-4-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]pyrimidine-5-carboxylate is CCOC(=O)c1cnc(-c2ccc(OC)cc2)nc1N1CCN(c2cc(C)ncn2)CC1.
What is the InChIKey of ethyl 2-(4-methoxyphenyl)-4-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]pyrimidine-5-carboxylate?
The InChIKey is UXRFAONIJIDHIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O3/c1-4-32-23(30)19-14-24-21(17-5-7-18(31-3)8-6-17)27-22(19)29-11-9-28(10-12-29)20-13-16(2)25-15-26-20/h5-8,13-15H,4,9-12H2,1-3H3.
What are the key properties of ethyl 2-(4-methoxyphenyl)-4-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]pyrimidine-5-carboxylate?
ethyl 2-(4-methoxyphenyl)-4-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]pyrimidine-5-carboxylate has a molecular weight of 434.50 g/mol, XLogP of 2.75, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-methoxyphenyl)-4-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]pyrimidine-5-carboxylate is sourced from PubChem (CID 108773563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).