6-butoxy-5-[(5-chloro-2-pyridinyl)methyl]-3-(3-hydroxypropyl)-1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione

C20H25ClN4O4 — CID 129113519

IUPAC6-butoxy-5-[(5-chloro-2-pyridinyl)methyl]-3-(3-hydroxypropyl)-1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione
SMILESCCCCOC1=Nc2c(c(=O)n(CCCO)c(=O)n2C)C1Cc1ccc(Cl)cn1
InChIInChI=1S/C20H25ClN4O4/c1-3-4-10-29-18-15(11-14-7-6-13(21)12-22-14)16-17(23-18)24(2)20(28)25(19(16)27)8-5-9-26/h6-7,12,15,26H,3-5,8-11H2,1-2H3
InChIKeyNEJUUCCEMIBFIK-UHFFFAOYSA-N
MW420.90 g/mol
LogP2.16
Rot. Bonds8

About 6-butoxy-5-[(5-chloro-2-pyridinyl)methyl]-3-(3-hydroxypropyl)-1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione

6-butoxy-5-[(5-chloro-2-pyridinyl)methyl]-3-(3-hydroxypropyl)-1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione (PubChem CID 129113519) has the molecular formula C20H25ClN4O4 and a molecular weight of 420.90 g/mol. Its IUPAC name is 6-butoxy-5-[(5-chloro-2-pyridinyl)methyl]-3-(3-hydroxypropyl)-1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-butoxy-5-[(5-chloro-2-pyridinyl)methyl]-3-(3-hydroxypropyl)-1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione
PubChem CID129113519
Molecular FormulaC20H25ClN4O4
Molecular Weight420.90 g/mol
Exact Mass420.16
IUPAC Name6-butoxy-5-[(5-chloro-2-pyridinyl)methyl]-3-(3-hydroxypropyl)-1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione
SMILESCCCCOC1=Nc2c(c(=O)n(CCCO)c(=O)n2C)C1Cc1ccc(Cl)cn1
InChIInChI=1S/C20H25ClN4O4/c1-3-4-10-29-18-15(11-14-7-6-13(21)12-22-14)16-17(23-18)24(2)20(28)25(19(16)27)8-5-9-26/h6-7,12,15,26H,3-5,8-11H2,1-2H3
InChIKeyNEJUUCCEMIBFIK-UHFFFAOYSA-N
XLogP2.16
TPSA98.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.90
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

7-[(5-chloro-2-pyridinyl)methyl]-8-(4-ethylphenoxy)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione
CID 90402795
7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-8-(4-methoxyphenyl)-3,9-dimethyl-8H-purine-2,6-dione
CID 130445470
7-[(5-chloro-2-pyridinyl)methyl]-8-(4-fluorophenoxy)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione
CID 90402896
7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(4-methylphenyl)purine-2,6-dione
CID 90402663
6-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1-methyl-7-propyl-5,6-dihydropyrido[2,3-d]pyrimidine-2,4-dione
CID 135268685
7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[4-(trifluoromethyl)phenyl]-8,9-dihydropurine-2,6-dione
CID 129113372
7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-pentoxypurine-2,6-dione
CID 90403103
7-[(5-chloro-2-pyridinyl)methyl]-8-[4-(1,1-difluoroethyl)phenoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione
CID 144762272
7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[2-(trifluoromethoxy)phenyl]purine-2,6-dione
CID 90440911
7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(3-phenylphenyl)purine-2,6-dione
CID 90440884
6-butyl-3-(3-hydroxypropyl)-1-methyl-7-propan-2-yloxy-5,6-dihydropyrido[2,3-d]pyrimidine-2,4-dione
CID 129113175
butan-1-ol;5-chloropyridin-2-amine
CID 174845448

Frequently Asked Questions

What is the IUPAC name of 6-butoxy-5-[(5-chloro-2-pyridinyl)methyl]-3-(3-hydroxypropyl)-1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 6-butoxy-5-[(5-chloro-2-pyridinyl)methyl]-3-(3-hydroxypropyl)-1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione (CID 129113519) is 6-butoxy-5-[(5-chloro-2-pyridinyl)methyl]-3-(3-hydroxypropyl)-1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 6-butoxy-5-[(5-chloro-2-pyridinyl)methyl]-3-(3-hydroxypropyl)-1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 6-butoxy-5-[(5-chloro-2-pyridinyl)methyl]-3-(3-hydroxypropyl)-1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione is CCCCOC1=Nc2c(c(=O)n(CCCO)c(=O)n2C)C1Cc1ccc(Cl)cn1.
What is the InChIKey of 6-butoxy-5-[(5-chloro-2-pyridinyl)methyl]-3-(3-hydroxypropyl)-1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione?
The InChIKey is NEJUUCCEMIBFIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN4O4/c1-3-4-10-29-18-15(11-14-7-6-13(21)12-22-14)16-17(23-18)24(2)20(28)25(19(16)27)8-5-9-26/h6-7,12,15,26H,3-5,8-11H2,1-2H3.
What are the key properties of 6-butoxy-5-[(5-chloro-2-pyridinyl)methyl]-3-(3-hydroxypropyl)-1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione?
6-butoxy-5-[(5-chloro-2-pyridinyl)methyl]-3-(3-hydroxypropyl)-1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione has a molecular weight of 420.90 g/mol, XLogP of 2.16, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butoxy-5-[(5-chloro-2-pyridinyl)methyl]-3-(3-hydroxypropyl)-1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 129113519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).