methyl 3-[6-(dimethylamino)-2-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]pyrimidin-4-yl]-2-(phenylmethoxycarbonylamino)prop-2-enoate

C25H30N4O6 — CID 67368257

IUPACmethyl 3-[6-(dimethylamino)-2-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]pyrimidin-4-yl]-2-(phenylmethoxycarbonylamino)prop-2-enoate
SMILESCOC(=O)C(=Cc1cc(N(C)C)nc(/C=C/C(=O)OC(C)(C)C)n1)NC(=O)OCc1ccccc1
InChIInChI=1S/C25H30N4O6/c1-25(2,3)35-22(30)13-12-20-26-18(15-21(28-20)29(4)5)14-19(23(31)33-6)27-24(32)34-16-17-10-8-7-9-11-17/h7-15H,16H2,1-6H3,(H,27,32)/b13-12+,19-14?
InChIKeyUXQCVPPRBOATPJ-UVZBFZMBSA-N
MW482.54 g/mol
LogP3.34
Rot. Bonds8

About methyl 3-[6-(dimethylamino)-2-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]pyrimidin-4-yl]-2-(phenylmethoxycarbonylamino)prop-2-enoate

methyl 3-[6-(dimethylamino)-2-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]pyrimidin-4-yl]-2-(phenylmethoxycarbonylamino)prop-2-enoate (PubChem CID 67368257) has the molecular formula C25H30N4O6 and a molecular weight of 482.54 g/mol. Its IUPAC name is methyl 3-[6-(dimethylamino)-2-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]pyrimidin-4-yl]-2-(phenylmethoxycarbonylamino)prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-[6-(dimethylamino)-2-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]pyrimidin-4-yl]-2-(phenylmethoxycarbonylamino)prop-2-enoate
PubChem CID67368257
Molecular FormulaC25H30N4O6
Molecular Weight482.54 g/mol
Exact Mass482.22
IUPAC Namemethyl 3-[6-(dimethylamino)-2-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]pyrimidin-4-yl]-2-(phenylmethoxycarbonylamino)prop-2-enoate
SMILESCOC(=O)C(=Cc1cc(N(C)C)nc(/C=C/C(=O)OC(C)(C)C)n1)NC(=O)OCc1ccccc1
InChIInChI=1S/C25H30N4O6/c1-25(2,3)35-22(30)13-12-20-26-18(15-21(28-20)29(4)5)14-19(23(31)33-6)27-24(32)34-16-17-10-8-7-9-11-17/h7-15H,16H2,1-6H3,(H,27,32)/b13-12+,19-14?
InChIKeyUXQCVPPRBOATPJ-UVZBFZMBSA-N
XLogP3.34
TPSA119.95 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.54
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (E)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)prop-2-enoate
CID 10820472
methyl (Z)-3-(4-methylthiophen-2-yl)-2-(phenylmethoxycarbonylamino)prop-2-enoate
CID 86604643
methyl (2Z)-5,5-dimethyl-2-(phenylmethoxycarbonylamino)hepta-2,6-dienoate
CID 58818860
methyl 5,5-dimethyl-2-(phenylmethoxycarbonylamino)hex-2-enoate
CID 69433708
methyl (Z)-3-(5-fluoro-2-pyridinyl)-2-(phenylmethoxycarbonylamino)prop-2-enoate
CID 118470031
methyl (Z)-3-[3-[(Z)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxoprop-1-enyl]-5-(2-oxo-2-phenylmethoxyethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate
CID 15528225
methyl (Z)-2-(phenylmethoxycarbonylamino)-3-(1-tritylimidazol-4-yl)prop-2-enoate
CID 10951677
methyl (Z)-2-(phenylmethoxycarbonylamino)-3-(6-phenyl-3-pyridinyl)prop-2-enoate
CID 154701023
methyl (Z)-3-(3-bromophenyl)-2-(phenylmethoxycarbonylamino)prop-2-enoate
CID 59021843
methyl (E)-3-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolo[3,2-c]pyridin-3-yl]-2-(phenylmethoxycarbonylamino)prop-2-enoate
CID 130476353
benzyl (Z)-3-(2-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate
CID 177452491
benzyl (Z)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylprop-2-enoate
CID 11439796

Frequently Asked Questions

What is the IUPAC name of methyl 3-[6-(dimethylamino)-2-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]pyrimidin-4-yl]-2-(phenylmethoxycarbonylamino)prop-2-enoate?
The IUPAC name of methyl 3-[6-(dimethylamino)-2-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]pyrimidin-4-yl]-2-(phenylmethoxycarbonylamino)prop-2-enoate (CID 67368257) is methyl 3-[6-(dimethylamino)-2-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]pyrimidin-4-yl]-2-(phenylmethoxycarbonylamino)prop-2-enoate.
What is the SMILES notation for methyl 3-[6-(dimethylamino)-2-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]pyrimidin-4-yl]-2-(phenylmethoxycarbonylamino)prop-2-enoate?
The canonical SMILES for methyl 3-[6-(dimethylamino)-2-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]pyrimidin-4-yl]-2-(phenylmethoxycarbonylamino)prop-2-enoate is COC(=O)C(=Cc1cc(N(C)C)nc(/C=C/C(=O)OC(C)(C)C)n1)NC(=O)OCc1ccccc1.
What is the InChIKey of methyl 3-[6-(dimethylamino)-2-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]pyrimidin-4-yl]-2-(phenylmethoxycarbonylamino)prop-2-enoate?
The InChIKey is UXQCVPPRBOATPJ-UVZBFZMBSA-N. The full InChI is InChI=1S/C25H30N4O6/c1-25(2,3)35-22(30)13-12-20-26-18(15-21(28-20)29(4)5)14-19(23(31)33-6)27-24(32)34-16-17-10-8-7-9-11-17/h7-15H,16H2,1-6H3,(H,27,32)/b13-12+,19-14?.
What are the key properties of methyl 3-[6-(dimethylamino)-2-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]pyrimidin-4-yl]-2-(phenylmethoxycarbonylamino)prop-2-enoate?
methyl 3-[6-(dimethylamino)-2-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]pyrimidin-4-yl]-2-(phenylmethoxycarbonylamino)prop-2-enoate has a molecular weight of 482.54 g/mol, XLogP of 3.34, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[6-(dimethylamino)-2-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]pyrimidin-4-yl]-2-(phenylmethoxycarbonylamino)prop-2-enoate is sourced from PubChem (CID 67368257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).