(4S)-4-(4-chlorophenyl)-6-[(4-methylphenyl)methyl]-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione

C20H18ClN3O2 — CID 42547442

IUPAC(4S)-4-(4-chlorophenyl)-6-[(4-methylphenyl)methyl]-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
SMILESCc1ccc(CN2CC3=C(C2=O)[C@H](c2ccc(Cl)cc2)NC(=O)N3)cc1
InChIInChI=1S/C20H18ClN3O2/c1-12-2-4-13(5-3-12)10-24-11-16-17(19(24)25)18(23-20(26)22-16)14-6-8-15(21)9-7-14/h2-9,18H,10-11H2,1H3,(H2,22,23,26)/t18-/m0/s1
InChIKeyGKXSFGQHGCQTFT-SFHVURJKSA-N
MW367.84 g/mol
LogP3.30
Rot. Bonds3

About (4S)-4-(4-chlorophenyl)-6-[(4-methylphenyl)methyl]-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione

(4S)-4-(4-chlorophenyl)-6-[(4-methylphenyl)methyl]-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione (PubChem CID 42547442) has the molecular formula C20H18ClN3O2 and a molecular weight of 367.84 g/mol. Its IUPAC name is (4S)-4-(4-chlorophenyl)-6-[(4-methylphenyl)methyl]-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione.

Molecular Properties

Compound Name(4S)-4-(4-chlorophenyl)-6-[(4-methylphenyl)methyl]-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
PubChem CID42547442
Molecular FormulaC20H18ClN3O2
Molecular Weight367.84 g/mol
Exact Mass367.11
IUPAC Name(4S)-4-(4-chlorophenyl)-6-[(4-methylphenyl)methyl]-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
SMILESCc1ccc(CN2CC3=C(C2=O)[C@H](c2ccc(Cl)cc2)NC(=O)N3)cc1
InChIInChI=1S/C20H18ClN3O2/c1-12-2-4-13(5-3-12)10-24-11-16-17(19(24)25)18(23-20(26)22-16)14-6-8-15(21)9-7-14/h2-9,18H,10-11H2,1H3,(H2,22,23,26)/t18-/m0/s1
InChIKeyGKXSFGQHGCQTFT-SFHVURJKSA-N
XLogP3.30
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.84
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(4R)-4-(4-methoxyphenyl)-6-[(4-methoxyphenyl)methyl]-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 7387770
4-(4-methylphenyl)-6-(2-methylpropyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 16955737
(4R)-4-(4-chlorophenyl)-6-prop-2-enyl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 7387699
(4R)-4-(4-chlorophenyl)-6-(2-hydroxyethyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 7387700
4-(4-chlorophenyl)-6-pentyl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 16955727
(4S)-4-(4-chlorophenyl)-6-(3-hydroxypropyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 40854145
6-[(4-methoxyphenyl)methyl]-4-(4-propoxyphenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 42944980
(4S)-4-(4-chlorophenyl)-6-(3-phenylpropyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 40813720
4-(4-chlorophenyl)-6-(3-ethoxypropyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 16955729
(4S)-4-(4-chlorophenyl)-6-[2-(cyclohexen-1-yl)ethyl]-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 42099426
6-[(4-fluorophenyl)methyl]-4-(2-methylphenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 43995165
(4R)-6-benzyl-4-(3,4,5-trimethoxyphenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 42547923

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(4-chlorophenyl)-6-[(4-methylphenyl)methyl]-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione?
The IUPAC name of (4S)-4-(4-chlorophenyl)-6-[(4-methylphenyl)methyl]-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione (CID 42547442) is (4S)-4-(4-chlorophenyl)-6-[(4-methylphenyl)methyl]-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione.
What is the SMILES notation for (4S)-4-(4-chlorophenyl)-6-[(4-methylphenyl)methyl]-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione?
The canonical SMILES for (4S)-4-(4-chlorophenyl)-6-[(4-methylphenyl)methyl]-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione is Cc1ccc(CN2CC3=C(C2=O)[C@H](c2ccc(Cl)cc2)NC(=O)N3)cc1.
What is the InChIKey of (4S)-4-(4-chlorophenyl)-6-[(4-methylphenyl)methyl]-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione?
The InChIKey is GKXSFGQHGCQTFT-SFHVURJKSA-N. The full InChI is InChI=1S/C20H18ClN3O2/c1-12-2-4-13(5-3-12)10-24-11-16-17(19(24)25)18(23-20(26)22-16)14-6-8-15(21)9-7-14/h2-9,18H,10-11H2,1H3,(H2,22,23,26)/t18-/m0/s1.
What are the key properties of (4S)-4-(4-chlorophenyl)-6-[(4-methylphenyl)methyl]-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione?
(4S)-4-(4-chlorophenyl)-6-[(4-methylphenyl)methyl]-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione has a molecular weight of 367.84 g/mol, XLogP of 3.30, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(4-chlorophenyl)-6-[(4-methylphenyl)methyl]-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione is sourced from PubChem (CID 42547442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).