(4aS,7aR)-1-[(4-methoxyphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydro-4aH-pyrrolo[3,2-d]pyrimidine-2,4-dione

C21H20F3N3O3 — CID 11886510

IUPAC(4aS,7aR)-1-[(4-methoxyphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydro-4aH-pyrrolo[3,2-d]pyrimidine-2,4-dione
SMILESCOc1ccc(CN2C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@H]3NCC[C@H]32)cc1
InChIInChI=1S/C21H20F3N3O3/c1-30-16-7-5-13(6-8-16)12-26-17-9-10-25-18(17)19(28)27(20(26)29)15-4-2-3-14(11-15)21(22,23)24/h2-8,11,17-18,25H,9-10,12H2,1H3/t17-,18+/m1/s1
InChIKeyHIVGXILERWJZSN-MSOLQXFVSA-N
MW419.40 g/mol
LogP3.41
Rot. Bonds4

About (4aS,7aR)-1-[(4-methoxyphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydro-4aH-pyrrolo[3,2-d]pyrimidine-2,4-dione

(4aS,7aR)-1-[(4-methoxyphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydro-4aH-pyrrolo[3,2-d]pyrimidine-2,4-dione (PubChem CID 11886510) has the molecular formula C21H20F3N3O3 and a molecular weight of 419.40 g/mol. Its IUPAC name is (4aS,7aR)-1-[(4-methoxyphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydro-4aH-pyrrolo[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name(4aS,7aR)-1-[(4-methoxyphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydro-4aH-pyrrolo[3,2-d]pyrimidine-2,4-dione
PubChem CID11886510
Molecular FormulaC21H20F3N3O3
Molecular Weight419.40 g/mol
Exact Mass419.15
IUPAC Name(4aS,7aR)-1-[(4-methoxyphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydro-4aH-pyrrolo[3,2-d]pyrimidine-2,4-dione
SMILESCOc1ccc(CN2C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@H]3NCC[C@H]32)cc1
InChIInChI=1S/C21H20F3N3O3/c1-30-16-7-5-13(6-8-16)12-26-17-9-10-25-18(17)19(28)27(20(26)29)15-4-2-3-14(11-15)21(22,23)24/h2-8,11,17-18,25H,9-10,12H2,1H3/t17-,18+/m1/s1
InChIKeyHIVGXILERWJZSN-MSOLQXFVSA-N
XLogP3.41
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.40
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(4-methoxyphenyl)methyl]-3-methyl-1-[3-(trifluoromethyl)phenyl]piperazin-2-one
CID 46035768
1-[(4-methoxyphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-dione
CID 141088850
(3S)-N-[2-(4-methoxyphenyl)ethyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 93331629
1-[(4-methoxyphenyl)methyl]-3-prop-2-enyl-6-[3-(trifluoromethyl)anilino]-1,3,5-triazinane-2,4-dione
CID 76821242
(2R,6R,7S)-7-(4-methoxyphenyl)-4-[3-(trifluoromethyl)phenyl]-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 98168461
N-[2-(3,4-dimethoxyphenyl)ethyl]-3,5-dioxo-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carbothioamide
CID 22244159
5-(2-methoxyethyl)-3-[3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione
CID 62478434
3-(4-chlorophenyl)-1-[(4-methoxyphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]imidazolidin-2-one
CID 68705698
3-(3-chlorophenyl)-1-[(4-chlorophenyl)methyl]-6,7-dimethoxy-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione
CID 73374212
N-(3-acetamidophenyl)-2-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[3,2-d]pyrimidin-1-yl]acetamide
CID 73451765
5-ethyl-3-[3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione
CID 61314233
1-ethyl-6-(ethylamino)-3-[3-(trifluoromethyl)phenyl]-1,3,5-triazinane-2,4-dione
CID 21400273

Frequently Asked Questions

What is the IUPAC name of (4aS,7aR)-1-[(4-methoxyphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydro-4aH-pyrrolo[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of (4aS,7aR)-1-[(4-methoxyphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydro-4aH-pyrrolo[3,2-d]pyrimidine-2,4-dione (CID 11886510) is (4aS,7aR)-1-[(4-methoxyphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydro-4aH-pyrrolo[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for (4aS,7aR)-1-[(4-methoxyphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydro-4aH-pyrrolo[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for (4aS,7aR)-1-[(4-methoxyphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydro-4aH-pyrrolo[3,2-d]pyrimidine-2,4-dione is COc1ccc(CN2C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@H]3NCC[C@H]32)cc1.
What is the InChIKey of (4aS,7aR)-1-[(4-methoxyphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydro-4aH-pyrrolo[3,2-d]pyrimidine-2,4-dione?
The InChIKey is HIVGXILERWJZSN-MSOLQXFVSA-N. The full InChI is InChI=1S/C21H20F3N3O3/c1-30-16-7-5-13(6-8-16)12-26-17-9-10-25-18(17)19(28)27(20(26)29)15-4-2-3-14(11-15)21(22,23)24/h2-8,11,17-18,25H,9-10,12H2,1H3/t17-,18+/m1/s1.
What are the key properties of (4aS,7aR)-1-[(4-methoxyphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydro-4aH-pyrrolo[3,2-d]pyrimidine-2,4-dione?
(4aS,7aR)-1-[(4-methoxyphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydro-4aH-pyrrolo[3,2-d]pyrimidine-2,4-dione has a molecular weight of 419.40 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aR)-1-[(4-methoxyphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydro-4aH-pyrrolo[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 11886510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).