N-[3-[7-[4-(diethylaminomethoxymethyl)anilino]-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(trifluoromethyl)benzamide

C34H36F3N7O4 — CID 59127077

IUPACN-[3-[7-[4-(diethylaminomethoxymethyl)anilino]-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(trifluoromethyl)benzamide
SMILESCCN(CC)COCc1ccc(Nc2ncc3c(n2)N(C)C(=O)N(c2cc(NC(=O)c4cccc(C(F)(F)F)c4)cc(OC)c2)C3)cc1
InChIInChI=1S/C34H36F3N7O4/c1-5-43(6-2)21-48-20-22-10-12-26(13-11-22)40-32-38-18-24-19-44(33(46)42(3)30(24)41-32)28-15-27(16-29(17-28)47-4)39-31(45)23-8-7-9-25(14-23)34(35,36)37/h7-18H,5-6,19-21H2,1-4H3,(H,39,45)(H,38,40,41)
InChIKeyQKJITRNRLDSTOM-UHFFFAOYSA-N
MW663.70 g/mol
LogP6.89
Rot. Bonds12

About N-[3-[7-[4-(diethylaminomethoxymethyl)anilino]-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(trifluoromethyl)benzamide

N-[3-[7-[4-(diethylaminomethoxymethyl)anilino]-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(trifluoromethyl)benzamide (PubChem CID 59127077) has the molecular formula C34H36F3N7O4 and a molecular weight of 663.70 g/mol. Its IUPAC name is N-[3-[7-[4-(diethylaminomethoxymethyl)anilino]-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[7-[4-(diethylaminomethoxymethyl)anilino]-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(trifluoromethyl)benzamide
PubChem CID59127077
Molecular FormulaC34H36F3N7O4
Molecular Weight663.70 g/mol
Exact Mass663.28
IUPAC NameN-[3-[7-[4-(diethylaminomethoxymethyl)anilino]-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(trifluoromethyl)benzamide
SMILESCCN(CC)COCc1ccc(Nc2ncc3c(n2)N(C)C(=O)N(c2cc(NC(=O)c4cccc(C(F)(F)F)c4)cc(OC)c2)C3)cc1
InChIInChI=1S/C34H36F3N7O4/c1-5-43(6-2)21-48-20-22-10-12-26(13-11-22)40-32-38-18-24-19-44(33(46)42(3)30(24)41-32)28-15-27(16-29(17-28)47-4)39-31(45)23-8-7-9-25(14-23)34(35,36)37/h7-18H,5-6,19-21H2,1-4H3,(H,39,45)(H,38,40,41)
InChIKeyQKJITRNRLDSTOM-UHFFFAOYSA-N
XLogP6.89
TPSA112.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.70
LogP ≤ 56.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[7-[4-(diethylaminomethoxymethyl)anilino]-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[7-[4-(diethylaminomethoxymethyl)anilino]-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(trifluoromethyl)benzamide (CID 59127077) is N-[3-[7-[4-(diethylaminomethoxymethyl)anilino]-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-[7-[4-(diethylaminomethoxymethyl)anilino]-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[7-[4-(diethylaminomethoxymethyl)anilino]-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(trifluoromethyl)benzamide is CCN(CC)COCc1ccc(Nc2ncc3c(n2)N(C)C(=O)N(c2cc(NC(=O)c4cccc(C(F)(F)F)c4)cc(OC)c2)C3)cc1.
What is the InChIKey of N-[3-[7-[4-(diethylaminomethoxymethyl)anilino]-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is QKJITRNRLDSTOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36F3N7O4/c1-5-43(6-2)21-48-20-22-10-12-26(13-11-22)40-32-38-18-24-19-44(33(46)42(3)30(24)41-32)28-15-27(16-29(17-28)47-4)39-31(45)23-8-7-9-25(14-23)34(35,36)37/h7-18H,5-6,19-21H2,1-4H3,(H,39,45)(H,38,40,41).
What are the key properties of N-[3-[7-[4-(diethylaminomethoxymethyl)anilino]-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(trifluoromethyl)benzamide?
N-[3-[7-[4-(diethylaminomethoxymethyl)anilino]-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 663.70 g/mol, XLogP of 6.89, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[7-[4-(diethylaminomethoxymethyl)anilino]-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 59127077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).