3-[(2,4-dimethoxy-6-methylphenyl)methyl]-5-[(3S)-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butanoyl]-1,4-dihydropyrimido[4,5-d]pyrimidin-2-one

C32H29F3N6O5 — CID 58182558

IUPAC3-[(2,4-dimethoxy-6-methylphenyl)methyl]-5-[(3S)-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butanoyl]-1,4-dihydropyrimido[4,5-d]pyrimidin-2-one
SMILESCOc1cc(C)c(CN2Cc3c(ncnc3C(=O)C[C@H](C)c3cc(C4=Nc5ccc(C(F)(F)F)cc5C4)no3)NC2=O)c(OC)c1
InChIInChI=1S/C32H29F3N6O5/c1-16-7-20(44-3)11-28(45-4)21(16)13-41-14-22-29(36-15-37-30(22)39-31(41)43)26(42)8-17(2)27-12-25(40-46-27)24-10-18-9-19(32(33,34)35)5-6-23(18)38-24/h5-7,9,11-12,15,17H,8,10,13-14H2,1-4H3,(H,36,37,39,43)/t17-/m0/s1
InChIKeyFQRZUBAINBFJHP-KRWDZBQOSA-N
MW634.62 g/mol
LogP6.41
Rot. Bonds9

About 3-[(2,4-dimethoxy-6-methylphenyl)methyl]-5-[(3S)-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butanoyl]-1,4-dihydropyrimido[4,5-d]pyrimidin-2-one

3-[(2,4-dimethoxy-6-methylphenyl)methyl]-5-[(3S)-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butanoyl]-1,4-dihydropyrimido[4,5-d]pyrimidin-2-one (PubChem CID 58182558) has the molecular formula C32H29F3N6O5 and a molecular weight of 634.62 g/mol. Its IUPAC name is 3-[(2,4-dimethoxy-6-methylphenyl)methyl]-5-[(3S)-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butanoyl]-1,4-dihydropyrimido[4,5-d]pyrimidin-2-one.

Molecular Properties

Compound Name3-[(2,4-dimethoxy-6-methylphenyl)methyl]-5-[(3S)-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butanoyl]-1,4-dihydropyrimido[4,5-d]pyrimidin-2-one
PubChem CID58182558
Molecular FormulaC32H29F3N6O5
Molecular Weight634.62 g/mol
Exact Mass634.22
IUPAC Name3-[(2,4-dimethoxy-6-methylphenyl)methyl]-5-[(3S)-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butanoyl]-1,4-dihydropyrimido[4,5-d]pyrimidin-2-one
SMILESCOc1cc(C)c(CN2Cc3c(ncnc3C(=O)C[C@H](C)c3cc(C4=Nc5ccc(C(F)(F)F)cc5C4)no3)NC2=O)c(OC)c1
InChIInChI=1S/C32H29F3N6O5/c1-16-7-20(44-3)11-28(45-4)21(16)13-41-14-22-29(36-15-37-30(22)39-31(41)43)26(42)8-17(2)27-12-25(40-46-27)24-10-18-9-19(32(33,34)35)5-6-23(18)38-24/h5-7,9,11-12,15,17H,8,10,13-14H2,1-4H3,(H,36,37,39,43)/t17-/m0/s1
InChIKeyFQRZUBAINBFJHP-KRWDZBQOSA-N
XLogP6.41
TPSA132.04 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.62
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 3-[(2,4-dimethoxy-6-methylphenyl)methyl]-5-[(3S)-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butanoyl]-1,4-dihydropyrimido[4,5-d]pyrimidin-2-one with MolForge

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Related Compounds

N-[(2,4-dimethoxyphenyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinazolin-4-amine
CID 3234591
8-[(2-methoxy-4,6-dimethylphenyl)methyl]-4-[(3S)-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butanoyl]-5,6-dihydropyrido[2,3-d]pyrimidin-7-one
CID 58182525
5-[(3S)-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butanoyl]-3,4-dihydro-1H-pyrimido[4,5-d]pyrimidin-2-one
CID 58182539
4-[(3S)-3-[3-[5-(trifluoromethoxy)-3H-indol-2-yl]-1,2-oxazol-5-yl]butanoyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one
CID 58182576
3-methyl-5-[(3S)-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butanoyl]-1,4-dihydropyrimido[4,5-d]pyrimidin-2-one
CID 58182614
dichloromethane;3-[(2,4-dimethoxy-6-methylphenyl)methyl]-5-[(3S)-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butanoyl]-1,4-dihydropyrimido[4,5-d]pyrimidin-2-one
CID 123495274
6,7,8-Trimethoxy-13-[(5-methyl-3-isoxazolyl)carbonyl]-18-[2-(trifluoromethyl)benzoyl]-1,3,13,18,21-pentaazatetracyclo[21.3.1.0~2,11~.0~4,9~]heptacosa-2,4,6,8,10-pentaen-20-one
CID 165427510
4-[(3S)-3-[3-(5-methoxy-3H-indol-2-yl)-1,2-oxazol-5-yl]butanoyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one
CID 58182551
8-[(2-methoxy-4,6-dimethylphenyl)methyl]-4-[3-[3-(3H-pyrrol-2-yl)-1,2-oxazol-5-yl]propanoyl]-5,6-dihydropyrido[2,3-d]pyrimidin-7-one
CID 58182579
8-[(2-methoxy-4,6-dimethylphenyl)methyl]-4-[3-[3-(3H-pyrrol-2-yl)-1,2-oxazol-5-yl]propanoyl]-5,6-dihydropyrido[2,3-d]pyrimidin-7-one;4-[3-[3-(3H-pyrrol-2-yl)-1,2-oxazol-5-yl]propanoyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one
CID 158676633

Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-dimethoxy-6-methylphenyl)methyl]-5-[(3S)-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butanoyl]-1,4-dihydropyrimido[4,5-d]pyrimidin-2-one?
The IUPAC name of 3-[(2,4-dimethoxy-6-methylphenyl)methyl]-5-[(3S)-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butanoyl]-1,4-dihydropyrimido[4,5-d]pyrimidin-2-one (CID 58182558) is 3-[(2,4-dimethoxy-6-methylphenyl)methyl]-5-[(3S)-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butanoyl]-1,4-dihydropyrimido[4,5-d]pyrimidin-2-one.
What is the SMILES notation for 3-[(2,4-dimethoxy-6-methylphenyl)methyl]-5-[(3S)-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butanoyl]-1,4-dihydropyrimido[4,5-d]pyrimidin-2-one?
The canonical SMILES for 3-[(2,4-dimethoxy-6-methylphenyl)methyl]-5-[(3S)-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butanoyl]-1,4-dihydropyrimido[4,5-d]pyrimidin-2-one is COc1cc(C)c(CN2Cc3c(ncnc3C(=O)C[C@H](C)c3cc(C4=Nc5ccc(C(F)(F)F)cc5C4)no3)NC2=O)c(OC)c1.
What is the InChIKey of 3-[(2,4-dimethoxy-6-methylphenyl)methyl]-5-[(3S)-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butanoyl]-1,4-dihydropyrimido[4,5-d]pyrimidin-2-one?
The InChIKey is FQRZUBAINBFJHP-KRWDZBQOSA-N. The full InChI is InChI=1S/C32H29F3N6O5/c1-16-7-20(44-3)11-28(45-4)21(16)13-41-14-22-29(36-15-37-30(22)39-31(41)43)26(42)8-17(2)27-12-25(40-46-27)24-10-18-9-19(32(33,34)35)5-6-23(18)38-24/h5-7,9,11-12,15,17H,8,10,13-14H2,1-4H3,(H,36,37,39,43)/t17-/m0/s1.
What are the key properties of 3-[(2,4-dimethoxy-6-methylphenyl)methyl]-5-[(3S)-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butanoyl]-1,4-dihydropyrimido[4,5-d]pyrimidin-2-one?
3-[(2,4-dimethoxy-6-methylphenyl)methyl]-5-[(3S)-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butanoyl]-1,4-dihydropyrimido[4,5-d]pyrimidin-2-one has a molecular weight of 634.62 g/mol, XLogP of 6.41, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-dimethoxy-6-methylphenyl)methyl]-5-[(3S)-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butanoyl]-1,4-dihydropyrimido[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 58182558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).