1-(2,4-dimethoxyphenyl)-3-[(4Z)-2,4-dimethylhexa-2,4-dien-3-yl]-7-[3-morpholin-4-yl-5-(trifluoromethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one

C33H37F3N6O4 — CID 145438625

IUPAC1-(2,4-dimethoxyphenyl)-3-[(4Z)-2,4-dimethylhexa-2,4-dien-3-yl]-7-[3-morpholin-4-yl-5-(trifluoromethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one
SMILESC/C=C(/C)C(=C(C)C)N1Cc2cnc(Nc3cc(N4CCOCC4)cc(C(F)(F)F)c3)nc2N(c2ccc(OC)cc2OC)C1=O
InChIInChI=1S/C33H37F3N6O4/c1-7-21(4)29(20(2)3)41-19-22-18-37-31(39-30(22)42(32(41)43)27-9-8-26(44-5)17-28(27)45-6)38-24-14-23(33(34,35)36)15-25(16-24)40-10-12-46-13-11-40/h7-9,14-18H,10-13,19H2,1-6H3,(H,37,38,39)/b21-7-
InChIKeyVVDWCYLQTIFFRO-YXSASFKJSA-N
MW638.69 g/mol
LogP7.43
Rot. Bonds8

About 1-(2,4-dimethoxyphenyl)-3-[(4Z)-2,4-dimethylhexa-2,4-dien-3-yl]-7-[3-morpholin-4-yl-5-(trifluoromethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one

1-(2,4-dimethoxyphenyl)-3-[(4Z)-2,4-dimethylhexa-2,4-dien-3-yl]-7-[3-morpholin-4-yl-5-(trifluoromethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one (PubChem CID 145438625) has the molecular formula C33H37F3N6O4 and a molecular weight of 638.69 g/mol. Its IUPAC name is 1-(2,4-dimethoxyphenyl)-3-[(4Z)-2,4-dimethylhexa-2,4-dien-3-yl]-7-[3-morpholin-4-yl-5-(trifluoromethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one.

Molecular Properties

Compound Name1-(2,4-dimethoxyphenyl)-3-[(4Z)-2,4-dimethylhexa-2,4-dien-3-yl]-7-[3-morpholin-4-yl-5-(trifluoromethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one
PubChem CID145438625
Molecular FormulaC33H37F3N6O4
Molecular Weight638.69 g/mol
Exact Mass638.28
IUPAC Name1-(2,4-dimethoxyphenyl)-3-[(4Z)-2,4-dimethylhexa-2,4-dien-3-yl]-7-[3-morpholin-4-yl-5-(trifluoromethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one
SMILESC/C=C(/C)C(=C(C)C)N1Cc2cnc(Nc3cc(N4CCOCC4)cc(C(F)(F)F)c3)nc2N(c2ccc(OC)cc2OC)C1=O
InChIInChI=1S/C33H37F3N6O4/c1-7-21(4)29(20(2)3)41-19-22-18-37-31(39-30(22)42(32(41)43)27-9-8-26(44-5)17-28(27)45-6)38-24-14-23(33(34,35)36)15-25(16-24)40-10-12-46-13-11-40/h7-9,14-18H,10-13,19H2,1-6H3,(H,37,38,39)/b21-7-
InChIKeyVVDWCYLQTIFFRO-YXSASFKJSA-N
XLogP7.43
TPSA92.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.69
LogP ≤ 57.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethoxyphenyl)-3-[(4Z)-2,4-dimethylhexa-2,4-dien-3-yl]-7-[3-morpholin-4-yl-5-(trifluoromethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one?
The IUPAC name of 1-(2,4-dimethoxyphenyl)-3-[(4Z)-2,4-dimethylhexa-2,4-dien-3-yl]-7-[3-morpholin-4-yl-5-(trifluoromethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one (CID 145438625) is 1-(2,4-dimethoxyphenyl)-3-[(4Z)-2,4-dimethylhexa-2,4-dien-3-yl]-7-[3-morpholin-4-yl-5-(trifluoromethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one.
What is the SMILES notation for 1-(2,4-dimethoxyphenyl)-3-[(4Z)-2,4-dimethylhexa-2,4-dien-3-yl]-7-[3-morpholin-4-yl-5-(trifluoromethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one?
The canonical SMILES for 1-(2,4-dimethoxyphenyl)-3-[(4Z)-2,4-dimethylhexa-2,4-dien-3-yl]-7-[3-morpholin-4-yl-5-(trifluoromethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one is C/C=C(/C)C(=C(C)C)N1Cc2cnc(Nc3cc(N4CCOCC4)cc(C(F)(F)F)c3)nc2N(c2ccc(OC)cc2OC)C1=O.
What is the InChIKey of 1-(2,4-dimethoxyphenyl)-3-[(4Z)-2,4-dimethylhexa-2,4-dien-3-yl]-7-[3-morpholin-4-yl-5-(trifluoromethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one?
The InChIKey is VVDWCYLQTIFFRO-YXSASFKJSA-N. The full InChI is InChI=1S/C33H37F3N6O4/c1-7-21(4)29(20(2)3)41-19-22-18-37-31(39-30(22)42(32(41)43)27-9-8-26(44-5)17-28(27)45-6)38-24-14-23(33(34,35)36)15-25(16-24)40-10-12-46-13-11-40/h7-9,14-18H,10-13,19H2,1-6H3,(H,37,38,39)/b21-7-.
What are the key properties of 1-(2,4-dimethoxyphenyl)-3-[(4Z)-2,4-dimethylhexa-2,4-dien-3-yl]-7-[3-morpholin-4-yl-5-(trifluoromethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one?
1-(2,4-dimethoxyphenyl)-3-[(4Z)-2,4-dimethylhexa-2,4-dien-3-yl]-7-[3-morpholin-4-yl-5-(trifluoromethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one has a molecular weight of 638.69 g/mol, XLogP of 7.43, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethoxyphenyl)-3-[(4Z)-2,4-dimethylhexa-2,4-dien-3-yl]-7-[3-morpholin-4-yl-5-(trifluoromethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 145438625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).