methyl 2-[[6-[4-(4-methoxyphenyl)-6-methylcyclohexa-1,3-dien-1-yl]pyrimidin-4-yl]amino]-3-phenylpropanoate

C28H29N3O3 — CID 163498504

IUPACmethyl 2-[[6-[4-(4-methoxyphenyl)-6-methylcyclohexa-1,3-dien-1-yl]pyrimidin-4-yl]amino]-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)Nc1cc(C2=CC=C(c3ccc(OC)cc3)CC2C)ncn1
InChIInChI=1S/C28H29N3O3/c1-19-15-22(21-9-12-23(33-2)13-10-21)11-14-24(19)25-17-27(30-18-29-25)31-26(28(32)34-3)16-20-7-5-4-6-8-20/h4-14,17-19,26H,15-16H2,1-3H3,(H,29,30,31)
InChIKeyCSSZCRIVHRDAOH-UHFFFAOYSA-N
MW455.56 g/mol
LogP5.19
Rot. Bonds8

About methyl 2-[[6-[4-(4-methoxyphenyl)-6-methylcyclohexa-1,3-dien-1-yl]pyrimidin-4-yl]amino]-3-phenylpropanoate

methyl 2-[[6-[4-(4-methoxyphenyl)-6-methylcyclohexa-1,3-dien-1-yl]pyrimidin-4-yl]amino]-3-phenylpropanoate (PubChem CID 163498504) has the molecular formula C28H29N3O3 and a molecular weight of 455.56 g/mol. Its IUPAC name is methyl 2-[[6-[4-(4-methoxyphenyl)-6-methylcyclohexa-1,3-dien-1-yl]pyrimidin-4-yl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl 2-[[6-[4-(4-methoxyphenyl)-6-methylcyclohexa-1,3-dien-1-yl]pyrimidin-4-yl]amino]-3-phenylpropanoate
PubChem CID163498504
Molecular FormulaC28H29N3O3
Molecular Weight455.56 g/mol
Exact Mass455.22
IUPAC Namemethyl 2-[[6-[4-(4-methoxyphenyl)-6-methylcyclohexa-1,3-dien-1-yl]pyrimidin-4-yl]amino]-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)Nc1cc(C2=CC=C(c3ccc(OC)cc3)CC2C)ncn1
InChIInChI=1S/C28H29N3O3/c1-19-15-22(21-9-12-23(33-2)13-10-21)11-14-24(19)25-17-27(30-18-29-25)31-26(28(32)34-3)16-20-7-5-4-6-8-20/h4-14,17-19,26H,15-16H2,1-3H3,(H,29,30,31)
InChIKeyCSSZCRIVHRDAOH-UHFFFAOYSA-N
XLogP5.19
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.56
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[6-[4-(4-methoxyphenyl)-6-methylcyclohexa-1,3-dien-1-yl]pyrimidin-4-yl]amino]-3-phenylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2S)-2-[[6-(4-formylphenyl)pyrimidin-4-yl]amino]-3-phenylpropanoate
CID 86604686
(Z)-but-2-ene;ethane;methyl 3-phenyl-2-[[6-[4-(2-phenylethyl)phenyl]pyrimidin-4-yl]amino]propanoate
CID 142893965
methyl 2-[[6-(4-benzamidophenyl)pyrimidin-4-yl]amino]-3-phenylpropanoate
CID 58629255
3-phenyl-2-[[6-[4-(4-phenylphenyl)phenyl]pyrimidin-4-yl]amino]propanoic acid
CID 58629329
2-[[6-[4-(benzenesulfonamido)phenyl]pyrimidin-4-yl]amino]-3-phenylpropanoic acid;methyl 2-[[6-[4-(benzenesulfonamido)phenyl]pyrimidin-4-yl]amino]-3-phenylpropanoate
CID 157342760
methyl 2-[[6-(4-formylphenyl)pyrimidin-4-yl]amino]-3-phenylpropanoate;methyl 2-[[6-[4-[(E)-phenoxyiminomethyl]phenyl]pyrimidin-4-yl]amino]-3-phenylpropanoate
CID 172934640
ethyl (2S)-3-(4-aminophenyl)-2-[[6-(4-phenylmethoxyphenyl)pyrimidin-4-yl]amino]propanoate
CID 141092456
3-phenyl-2-[[6-[4-(pyridin-4-ylmethoxy)phenyl]pyrimidin-4-yl]amino]propanoic acid
CID 58629209
3-phenyl-2-[[6-[4-(2-phenylethynyl)phenyl]pyrimidin-4-yl]amino]propanoic acid
CID 58629225
2-[[6-[4-[(2-fluorophenyl)methoxy]phenyl]pyrimidin-4-yl]amino]-3-phenylpropanoic acid
CID 58629333
methyl (2S)-2-(hydroxyamino)-3-(4-methoxyphenyl)propanoate
CID 10955237
methyl (2S)-2-[(2,4-dimethoxyphenyl)carbamoylamino]-3-phenylpropanoate
CID 2019412

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[6-[4-(4-methoxyphenyl)-6-methylcyclohexa-1,3-dien-1-yl]pyrimidin-4-yl]amino]-3-phenylpropanoate?
The IUPAC name of methyl 2-[[6-[4-(4-methoxyphenyl)-6-methylcyclohexa-1,3-dien-1-yl]pyrimidin-4-yl]amino]-3-phenylpropanoate (CID 163498504) is methyl 2-[[6-[4-(4-methoxyphenyl)-6-methylcyclohexa-1,3-dien-1-yl]pyrimidin-4-yl]amino]-3-phenylpropanoate.
What is the SMILES notation for methyl 2-[[6-[4-(4-methoxyphenyl)-6-methylcyclohexa-1,3-dien-1-yl]pyrimidin-4-yl]amino]-3-phenylpropanoate?
The canonical SMILES for methyl 2-[[6-[4-(4-methoxyphenyl)-6-methylcyclohexa-1,3-dien-1-yl]pyrimidin-4-yl]amino]-3-phenylpropanoate is COC(=O)C(Cc1ccccc1)Nc1cc(C2=CC=C(c3ccc(OC)cc3)CC2C)ncn1.
What is the InChIKey of methyl 2-[[6-[4-(4-methoxyphenyl)-6-methylcyclohexa-1,3-dien-1-yl]pyrimidin-4-yl]amino]-3-phenylpropanoate?
The InChIKey is CSSZCRIVHRDAOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O3/c1-19-15-22(21-9-12-23(33-2)13-10-21)11-14-24(19)25-17-27(30-18-29-25)31-26(28(32)34-3)16-20-7-5-4-6-8-20/h4-14,17-19,26H,15-16H2,1-3H3,(H,29,30,31).
What are the key properties of methyl 2-[[6-[4-(4-methoxyphenyl)-6-methylcyclohexa-1,3-dien-1-yl]pyrimidin-4-yl]amino]-3-phenylpropanoate?
methyl 2-[[6-[4-(4-methoxyphenyl)-6-methylcyclohexa-1,3-dien-1-yl]pyrimidin-4-yl]amino]-3-phenylpropanoate has a molecular weight of 455.56 g/mol, XLogP of 5.19, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[6-[4-(4-methoxyphenyl)-6-methylcyclohexa-1,3-dien-1-yl]pyrimidin-4-yl]amino]-3-phenylpropanoate is sourced from PubChem (CID 163498504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).