5-[(2-chlorophenyl)methyl]-7-methoxy-1,3-dimethyl-6-(3-propan-2-ylpiperidin-1-yl)pyrrolo[3,2-d]pyrimidine-2,4-dione

C24H31ClN4O3 — CID 143250891

IUPAC5-[(2-chlorophenyl)methyl]-7-methoxy-1,3-dimethyl-6-(3-propan-2-ylpiperidin-1-yl)pyrrolo[3,2-d]pyrimidine-2,4-dione
SMILESCOc1c(N2CCCC(C(C)C)C2)n(Cc2ccccc2Cl)c2c(=O)n(C)c(=O)n(C)c12
InChIInChI=1S/C24H31ClN4O3/c1-15(2)16-10-8-12-28(13-16)22-21(32-5)19-20(23(30)27(4)24(31)26(19)3)29(22)14-17-9-6-7-11-18(17)25/h6-7,9,11,15-16H,8,10,12-14H2,1-5H3
InChIKeyVCDAHVPFDXTSSN-UHFFFAOYSA-N
MW458.99 g/mol
LogP3.62
Rot. Bonds5

About 5-[(2-chlorophenyl)methyl]-7-methoxy-1,3-dimethyl-6-(3-propan-2-ylpiperidin-1-yl)pyrrolo[3,2-d]pyrimidine-2,4-dione

5-[(2-chlorophenyl)methyl]-7-methoxy-1,3-dimethyl-6-(3-propan-2-ylpiperidin-1-yl)pyrrolo[3,2-d]pyrimidine-2,4-dione (PubChem CID 143250891) has the molecular formula C24H31ClN4O3 and a molecular weight of 458.99 g/mol. Its IUPAC name is 5-[(2-chlorophenyl)methyl]-7-methoxy-1,3-dimethyl-6-(3-propan-2-ylpiperidin-1-yl)pyrrolo[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[(2-chlorophenyl)methyl]-7-methoxy-1,3-dimethyl-6-(3-propan-2-ylpiperidin-1-yl)pyrrolo[3,2-d]pyrimidine-2,4-dione
PubChem CID143250891
Molecular FormulaC24H31ClN4O3
Molecular Weight458.99 g/mol
Exact Mass458.21
IUPAC Name5-[(2-chlorophenyl)methyl]-7-methoxy-1,3-dimethyl-6-(3-propan-2-ylpiperidin-1-yl)pyrrolo[3,2-d]pyrimidine-2,4-dione
SMILESCOc1c(N2CCCC(C(C)C)C2)n(Cc2ccccc2Cl)c2c(=O)n(C)c(=O)n(C)c12
InChIInChI=1S/C24H31ClN4O3/c1-15(2)16-10-8-12-28(13-16)22-21(32-5)19-20(23(30)27(4)24(31)26(19)3)29(22)14-17-9-6-7-11-18(17)25/h6-7,9,11,15-16H,8,10,12-14H2,1-5H3
InChIKeyVCDAHVPFDXTSSN-UHFFFAOYSA-N
XLogP3.62
TPSA61.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.99
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[(3R)-1-[5-[(2-chlorophenyl)methyl]-1,3,7-trimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-6-yl]piperidin-3-yl]carbamic acid
CID 68830175
[(3R)-1-[5-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,4-dioxo-7-(pyrrole-1-carbonyl)pyrrolo[3,2-d]pyrimidin-6-yl]piperidin-3-yl]carbamic acid
CID 68830538
6-[(3R)-3-aminopiperidin-1-yl]-5-[(2-chlorophenyl)methyl]-1,3-dimethyl-7-(morpholine-4-carbonyl)pyrrolo[3,2-d]pyrimidine-2,4-dione;hydrochloride
CID 11678400
6-[(3R)-3-aminopiperidin-1-yl]-5-[(2-chlorophenyl)methyl]-3-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carbonitrile;hydrochloride
CID 68829338
8-[(3R)-3-aminopiperidin-1-yl]-7-[(2-chlorophenyl)methyl]-1,2-dimethylpurin-6-one
CID 142960613
1-[(2-chlorophenyl)methyl]-3-methylquinazoline-2,4-dione
CID 944822
methyl 2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-chlorophenyl)methyl]-5-methyl-4-oxoimidazo[4,5-c]quinoline-6-carboxylate;hydrochloride
CID 71460093
7-[(2-chlorophenyl)methyl]-1,3-dimethyl-8-(4-methylpiperazin-1-yl)purine-2,6-dione
CID 983096
7-[(2-chlorophenyl)methyl]-8-(4-methoxyphenoxy)-1,3-dimethylpurine-2,6-dione
CID 1271697
7-[(2-chlorophenyl)methyl]-8-(3,5-dimethylpiperidin-1-yl)-1,3-dimethylpurine-2,6-dione
CID 5096851
tert-butyl N-[(3R)-1-[5-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-6-yl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)piperidin-3-yl]carbamate
CID 158213634
7-[(2-chlorophenyl)methyl]-1,3-dimethyl-8-[(2-methylpiperidin-1-yl)methyl]purine-2,6-dione
CID 5160964

Frequently Asked Questions

What is the IUPAC name of 5-[(2-chlorophenyl)methyl]-7-methoxy-1,3-dimethyl-6-(3-propan-2-ylpiperidin-1-yl)pyrrolo[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of 5-[(2-chlorophenyl)methyl]-7-methoxy-1,3-dimethyl-6-(3-propan-2-ylpiperidin-1-yl)pyrrolo[3,2-d]pyrimidine-2,4-dione (CID 143250891) is 5-[(2-chlorophenyl)methyl]-7-methoxy-1,3-dimethyl-6-(3-propan-2-ylpiperidin-1-yl)pyrrolo[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for 5-[(2-chlorophenyl)methyl]-7-methoxy-1,3-dimethyl-6-(3-propan-2-ylpiperidin-1-yl)pyrrolo[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for 5-[(2-chlorophenyl)methyl]-7-methoxy-1,3-dimethyl-6-(3-propan-2-ylpiperidin-1-yl)pyrrolo[3,2-d]pyrimidine-2,4-dione is COc1c(N2CCCC(C(C)C)C2)n(Cc2ccccc2Cl)c2c(=O)n(C)c(=O)n(C)c12.
What is the InChIKey of 5-[(2-chlorophenyl)methyl]-7-methoxy-1,3-dimethyl-6-(3-propan-2-ylpiperidin-1-yl)pyrrolo[3,2-d]pyrimidine-2,4-dione?
The InChIKey is VCDAHVPFDXTSSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClN4O3/c1-15(2)16-10-8-12-28(13-16)22-21(32-5)19-20(23(30)27(4)24(31)26(19)3)29(22)14-17-9-6-7-11-18(17)25/h6-7,9,11,15-16H,8,10,12-14H2,1-5H3.
What are the key properties of 5-[(2-chlorophenyl)methyl]-7-methoxy-1,3-dimethyl-6-(3-propan-2-ylpiperidin-1-yl)pyrrolo[3,2-d]pyrimidine-2,4-dione?
5-[(2-chlorophenyl)methyl]-7-methoxy-1,3-dimethyl-6-(3-propan-2-ylpiperidin-1-yl)pyrrolo[3,2-d]pyrimidine-2,4-dione has a molecular weight of 458.99 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chlorophenyl)methyl]-7-methoxy-1,3-dimethyl-6-(3-propan-2-ylpiperidin-1-yl)pyrrolo[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 143250891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).