methyl 4-[(4-methoxy-3-methylphenyl)methylamino]-2-piperazin-1-yl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxylate

C28H35N5O6 — CID 142094847

IUPACmethyl 4-[(4-methoxy-3-methylphenyl)methylamino]-2-piperazin-1-yl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxylate
SMILESCOC(=O)c1c(NCc2ccc(OC)c(C)c2)nc(N2CCNCC2)nc1-c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C28H35N5O6/c1-17-13-18(7-8-20(17)35-2)16-30-26-23(27(34)39-6)24(31-28(32-26)33-11-9-29-10-12-33)19-14-21(36-3)25(38-5)22(15-19)37-4/h7-8,13-15,29H,9-12,16H2,1-6H3,(H,30,31,32)
InChIKeyFBAXBSXPSFHXKN-UHFFFAOYSA-N
MW537.62 g/mol
LogP3.29
Rot. Bonds10

About methyl 4-[(4-methoxy-3-methylphenyl)methylamino]-2-piperazin-1-yl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxylate

methyl 4-[(4-methoxy-3-methylphenyl)methylamino]-2-piperazin-1-yl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxylate (PubChem CID 142094847) has the molecular formula C28H35N5O6 and a molecular weight of 537.62 g/mol. Its IUPAC name is methyl 4-[(4-methoxy-3-methylphenyl)methylamino]-2-piperazin-1-yl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(4-methoxy-3-methylphenyl)methylamino]-2-piperazin-1-yl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxylate
PubChem CID142094847
Molecular FormulaC28H35N5O6
Molecular Weight537.62 g/mol
Exact Mass537.26
IUPAC Namemethyl 4-[(4-methoxy-3-methylphenyl)methylamino]-2-piperazin-1-yl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxylate
SMILESCOC(=O)c1c(NCc2ccc(OC)c(C)c2)nc(N2CCNCC2)nc1-c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C28H35N5O6/c1-17-13-18(7-8-20(17)35-2)16-30-26-23(27(34)39-6)24(31-28(32-26)33-11-9-29-10-12-33)19-14-21(36-3)25(38-5)22(15-19)37-4/h7-8,13-15,29H,9-12,16H2,1-6H3,(H,30,31,32)
InChIKeyFBAXBSXPSFHXKN-UHFFFAOYSA-N
XLogP3.29
TPSA116.30 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.62
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze methyl 4-[(4-methoxy-3-methylphenyl)methylamino]-2-piperazin-1-yl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxylate with MolForge

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Related Compounds

methyl 4-(benzylamino)-6-chloro-2-pyrrolidin-1-ylpyrimidine-5-carboxylate
CID 101482366
methyl 4-[(3-chloro-4-methoxyphenyl)methylamino]-6-[(4-hydroxycyclohexyl)amino]-2-[2-(hydroxymethyl)morpholin-4-yl]pyrimidine-5-carboxylate
CID 58863295
3-(4-methoxy-3-methylphenyl)-1-piperazin-1-ylpropan-1-one
CID 82133342
N-(6,7-dimethoxy-2-piperazin-1-ylquinazolin-4-yl)acetamide
CID 616327
N-[(4-methoxy-3-methylphenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboxamide
CID 71934378
N-[(4-methoxy-3-methylphenyl)methyl]-1-piperidin-4-ylmethanamine
CID 115209928
1-[4-[(3,4-dimethoxyphenyl)methylamino]-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylic acid
CID 23289757
sodium 1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyanoquinazolin-2-yl]piperidine-4-carboxylic acid
CID 21184022
ethyl 1-[6-chloro-4-[(3-chloro-4-methoxyphenyl)methylamino]quinazolin-2-yl]piperidine-4-carboxylate;hydrochloride
CID 21184061
N-[(3,4-dimethoxyphenyl)methyl]piperazine-1-carboxamide
CID 95483224
3-(4-methoxy-3-methylphenyl)-N-[(3,4,5-trimethoxyphenyl)methyl]propanamide
CID 100642767
5-chloro-N-[(4-methoxy-3-methylphenyl)methyl]-2,6-dimethylpyrimidin-4-amine
CID 22640045

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-methoxy-3-methylphenyl)methylamino]-2-piperazin-1-yl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxylate?
The IUPAC name of methyl 4-[(4-methoxy-3-methylphenyl)methylamino]-2-piperazin-1-yl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxylate (CID 142094847) is methyl 4-[(4-methoxy-3-methylphenyl)methylamino]-2-piperazin-1-yl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 4-[(4-methoxy-3-methylphenyl)methylamino]-2-piperazin-1-yl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxylate?
The canonical SMILES for methyl 4-[(4-methoxy-3-methylphenyl)methylamino]-2-piperazin-1-yl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxylate is COC(=O)c1c(NCc2ccc(OC)c(C)c2)nc(N2CCNCC2)nc1-c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of methyl 4-[(4-methoxy-3-methylphenyl)methylamino]-2-piperazin-1-yl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxylate?
The InChIKey is FBAXBSXPSFHXKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O6/c1-17-13-18(7-8-20(17)35-2)16-30-26-23(27(34)39-6)24(31-28(32-26)33-11-9-29-10-12-33)19-14-21(36-3)25(38-5)22(15-19)37-4/h7-8,13-15,29H,9-12,16H2,1-6H3,(H,30,31,32).
What are the key properties of methyl 4-[(4-methoxy-3-methylphenyl)methylamino]-2-piperazin-1-yl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxylate?
methyl 4-[(4-methoxy-3-methylphenyl)methylamino]-2-piperazin-1-yl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxylate has a molecular weight of 537.62 g/mol, XLogP of 3.29, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-methoxy-3-methylphenyl)methylamino]-2-piperazin-1-yl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxylate is sourced from PubChem (CID 142094847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).