1-butyl-6-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-3-(2-methylpropyl)-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione

C24H28FN5O2 — CID 69180303

IUPAC1-butyl-6-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-3-(2-methylpropyl)-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione
SMILESCCCCn1c(=O)n(CC(C)C)c(=O)c2[nH]c(-c3cnn(Cc4ccccc4F)c3)cc21
InChIInChI=1S/C24H28FN5O2/c1-4-5-10-29-21-11-20(27-22(21)23(31)30(24(29)32)13-16(2)3)18-12-26-28(15-18)14-17-8-6-7-9-19(17)25/h6-9,11-12,15-16,27H,4-5,10,13-14H2,1-3H3
InChIKeyWAOQUAIDCGKMOW-UHFFFAOYSA-N
MW437.52 g/mol
LogP4.00
Rot. Bonds8

About 1-butyl-6-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-3-(2-methylpropyl)-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione

1-butyl-6-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-3-(2-methylpropyl)-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione (PubChem CID 69180303) has the molecular formula C24H28FN5O2 and a molecular weight of 437.52 g/mol. Its IUPAC name is 1-butyl-6-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-3-(2-methylpropyl)-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-butyl-6-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-3-(2-methylpropyl)-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione
PubChem CID69180303
Molecular FormulaC24H28FN5O2
Molecular Weight437.52 g/mol
Exact Mass437.22
IUPAC Name1-butyl-6-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-3-(2-methylpropyl)-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione
SMILESCCCCn1c(=O)n(CC(C)C)c(=O)c2[nH]c(-c3cnn(Cc4ccccc4F)c3)cc21
InChIInChI=1S/C24H28FN5O2/c1-4-5-10-29-21-11-20(27-22(21)23(31)30(24(29)32)13-16(2)3)18-12-26-28(15-18)14-17-8-6-7-9-19(17)25/h6-9,11-12,15-16,27H,4-5,10,13-14H2,1-3H3
InChIKeyWAOQUAIDCGKMOW-UHFFFAOYSA-N
XLogP4.00
TPSA77.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.52
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-1,3-bis(1-phenylethyl)-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 69182498
6-(1-benzylpyrazol-4-yl)-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 11326776
1-(2-methylpropyl)-3-propyl-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 69182676
3-butyl-1-(2-methoxyethyl)-6-(1-phenylpyrazol-4-yl)-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 69181897
1-butyl-3-(2-methylpropyl)-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 142683810
8-(1-benzylpyrazol-4-yl)-1,3-dibutyl-7H-purine-2,6-dione
CID 11524593
6-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-3-(1-methoxyethyl)-5-nitro-1-propylpyrimidine-2,4-dione
CID 87738535
3-ethyl-6-[2-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]ethenyl]-1-(2-methylpropyl)-5-nitropyrimidine-2,4-dione
CID 173146031
6-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-3-(2-methoxyethyl)-5-nitro-1-propylpyrimidine-2,4-dione
CID 87738536
1-[(2-fluorophenyl)methyl]-4-[2-(2-methylpentyl)phenyl]pyrazole
CID 91610958
N-[1-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]ethyl]propan-1-amine
CID 62729973
1-cyclobutyl-3-(pyridin-4-ylmethyl)-6-[1-[[2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 69230826

Frequently Asked Questions

What is the IUPAC name of 1-butyl-6-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-3-(2-methylpropyl)-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of 1-butyl-6-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-3-(2-methylpropyl)-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione (CID 69180303) is 1-butyl-6-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-3-(2-methylpropyl)-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for 1-butyl-6-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-3-(2-methylpropyl)-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for 1-butyl-6-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-3-(2-methylpropyl)-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione is CCCCn1c(=O)n(CC(C)C)c(=O)c2[nH]c(-c3cnn(Cc4ccccc4F)c3)cc21.
What is the InChIKey of 1-butyl-6-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-3-(2-methylpropyl)-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione?
The InChIKey is WAOQUAIDCGKMOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN5O2/c1-4-5-10-29-21-11-20(27-22(21)23(31)30(24(29)32)13-16(2)3)18-12-26-28(15-18)14-17-8-6-7-9-19(17)25/h6-9,11-12,15-16,27H,4-5,10,13-14H2,1-3H3.
What are the key properties of 1-butyl-6-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-3-(2-methylpropyl)-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione?
1-butyl-6-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-3-(2-methylpropyl)-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione has a molecular weight of 437.52 g/mol, XLogP of 4.00, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-6-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-3-(2-methylpropyl)-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 69180303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).