1-butyl-6-hydroxy-5-[(Z)-indol-3-ylidenemethyl]pyrimidine-2,4-dione

C17H17N3O3 — CID 135421582

IUPAC1-butyl-6-hydroxy-5-[(Z)-indol-3-ylidenemethyl]pyrimidine-2,4-dione
SMILESCCCCn1c(O)c(/C=C2\C=Nc3ccccc32)c(=O)[nH]c1=O
InChIInChI=1S/C17H17N3O3/c1-2-3-8-20-16(22)13(15(21)19-17(20)23)9-11-10-18-14-7-5-4-6-12(11)14/h4-7,9-10,22H,2-3,8H2,1H3,(H,19,21,23)/b11-9+
InChIKeySNGPQSRJFYUUDI-PKNBQFBNSA-N
MW311.34 g/mol
LogP2.30
Rot. Bonds4

About 1-butyl-6-hydroxy-5-[(Z)-indol-3-ylidenemethyl]pyrimidine-2,4-dione

1-butyl-6-hydroxy-5-[(Z)-indol-3-ylidenemethyl]pyrimidine-2,4-dione (PubChem CID 135421582) has the molecular formula C17H17N3O3 and a molecular weight of 311.34 g/mol. Its IUPAC name is 1-butyl-6-hydroxy-5-[(Z)-indol-3-ylidenemethyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-butyl-6-hydroxy-5-[(Z)-indol-3-ylidenemethyl]pyrimidine-2,4-dione
PubChem CID135421582
Molecular FormulaC17H17N3O3
Molecular Weight311.34 g/mol
Exact Mass311.13
IUPAC Name1-butyl-6-hydroxy-5-[(Z)-indol-3-ylidenemethyl]pyrimidine-2,4-dione
SMILESCCCCn1c(O)c(/C=C2\C=Nc3ccccc32)c(=O)[nH]c1=O
InChIInChI=1S/C17H17N3O3/c1-2-3-8-20-16(22)13(15(21)19-17(20)23)9-11-10-18-14-7-5-4-6-12(11)14/h4-7,9-10,22H,2-3,8H2,1H3,(H,19,21,23)/b11-9+
InChIKeySNGPQSRJFYUUDI-PKNBQFBNSA-N
XLogP2.30
TPSA87.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-6-hydroxy-5-[(Z)-indol-3-ylidenemethyl]pyrimidine-2,4-dione?
The IUPAC name of 1-butyl-6-hydroxy-5-[(Z)-indol-3-ylidenemethyl]pyrimidine-2,4-dione (CID 135421582) is 1-butyl-6-hydroxy-5-[(Z)-indol-3-ylidenemethyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-butyl-6-hydroxy-5-[(Z)-indol-3-ylidenemethyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-butyl-6-hydroxy-5-[(Z)-indol-3-ylidenemethyl]pyrimidine-2,4-dione is CCCCn1c(O)c(/C=C2\C=Nc3ccccc32)c(=O)[nH]c1=O.
What is the InChIKey of 1-butyl-6-hydroxy-5-[(Z)-indol-3-ylidenemethyl]pyrimidine-2,4-dione?
The InChIKey is SNGPQSRJFYUUDI-PKNBQFBNSA-N. The full InChI is InChI=1S/C17H17N3O3/c1-2-3-8-20-16(22)13(15(21)19-17(20)23)9-11-10-18-14-7-5-4-6-12(11)14/h4-7,9-10,22H,2-3,8H2,1H3,(H,19,21,23)/b11-9+.
What are the key properties of 1-butyl-6-hydroxy-5-[(Z)-indol-3-ylidenemethyl]pyrimidine-2,4-dione?
1-butyl-6-hydroxy-5-[(Z)-indol-3-ylidenemethyl]pyrimidine-2,4-dione has a molecular weight of 311.34 g/mol, XLogP of 2.30, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-6-hydroxy-5-[(Z)-indol-3-ylidenemethyl]pyrimidine-2,4-dione is sourced from PubChem (CID 135421582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).