1-[3-(4-hydroxyphenyl)pyrido[2,3-b]pyrazin-6-yl]-3-[4-(5-methylcyclohexa-1,3-dien-1-yl)butyl]urea

C25H27N5O2 — CID 163875665

IUPAC1-[3-(4-hydroxyphenyl)pyrido[2,3-b]pyrazin-6-yl]-3-[4-(5-methylcyclohexa-1,3-dien-1-yl)butyl]urea
SMILESCC1C=CC=C(CCCCNC(=O)Nc2ccc3ncc(-c4ccc(O)cc4)nc3n2)C1
InChIInChI=1S/C25H27N5O2/c1-17-5-4-7-18(15-17)6-2-3-14-26-25(32)30-23-13-12-21-24(29-23)28-22(16-27-21)19-8-10-20(31)11-9-19/h4-5,7-13,16-17,31H,2-3,6,14-15H2,1H3,(H2,26,28,29,30,32)
InChIKeyPOQHOUGQQFMHAD-UHFFFAOYSA-N
MW429.52 g/mol
LogP5.21
Rot. Bonds7

About 1-[3-(4-hydroxyphenyl)pyrido[2,3-b]pyrazin-6-yl]-3-[4-(5-methylcyclohexa-1,3-dien-1-yl)butyl]urea

1-[3-(4-hydroxyphenyl)pyrido[2,3-b]pyrazin-6-yl]-3-[4-(5-methylcyclohexa-1,3-dien-1-yl)butyl]urea (PubChem CID 163875665) has the molecular formula C25H27N5O2 and a molecular weight of 429.52 g/mol. Its IUPAC name is 1-[3-(4-hydroxyphenyl)pyrido[2,3-b]pyrazin-6-yl]-3-[4-(5-methylcyclohexa-1,3-dien-1-yl)butyl]urea.

Molecular Properties

Compound Name1-[3-(4-hydroxyphenyl)pyrido[2,3-b]pyrazin-6-yl]-3-[4-(5-methylcyclohexa-1,3-dien-1-yl)butyl]urea
PubChem CID163875665
Molecular FormulaC25H27N5O2
Molecular Weight429.52 g/mol
Exact Mass429.22
IUPAC Name1-[3-(4-hydroxyphenyl)pyrido[2,3-b]pyrazin-6-yl]-3-[4-(5-methylcyclohexa-1,3-dien-1-yl)butyl]urea
SMILESCC1C=CC=C(CCCCNC(=O)Nc2ccc3ncc(-c4ccc(O)cc4)nc3n2)C1
InChIInChI=1S/C25H27N5O2/c1-17-5-4-7-18(15-17)6-2-3-14-26-25(32)30-23-13-12-21-24(29-23)28-22(16-27-21)19-8-10-20(31)11-9-19/h4-5,7-13,16-17,31H,2-3,6,14-15H2,1H3,(H2,26,28,29,30,32)
InChIKeyPOQHOUGQQFMHAD-UHFFFAOYSA-N
XLogP5.21
TPSA100.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.52
LogP ≤ 55.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-hydroxyphenyl)pyrido[2,3-b]pyrazin-6-yl]-3-[4-(5-methylcyclohexa-1,3-dien-1-yl)butyl]urea?
The IUPAC name of 1-[3-(4-hydroxyphenyl)pyrido[2,3-b]pyrazin-6-yl]-3-[4-(5-methylcyclohexa-1,3-dien-1-yl)butyl]urea (CID 163875665) is 1-[3-(4-hydroxyphenyl)pyrido[2,3-b]pyrazin-6-yl]-3-[4-(5-methylcyclohexa-1,3-dien-1-yl)butyl]urea.
What is the SMILES notation for 1-[3-(4-hydroxyphenyl)pyrido[2,3-b]pyrazin-6-yl]-3-[4-(5-methylcyclohexa-1,3-dien-1-yl)butyl]urea?
The canonical SMILES for 1-[3-(4-hydroxyphenyl)pyrido[2,3-b]pyrazin-6-yl]-3-[4-(5-methylcyclohexa-1,3-dien-1-yl)butyl]urea is CC1C=CC=C(CCCCNC(=O)Nc2ccc3ncc(-c4ccc(O)cc4)nc3n2)C1.
What is the InChIKey of 1-[3-(4-hydroxyphenyl)pyrido[2,3-b]pyrazin-6-yl]-3-[4-(5-methylcyclohexa-1,3-dien-1-yl)butyl]urea?
The InChIKey is POQHOUGQQFMHAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O2/c1-17-5-4-7-18(15-17)6-2-3-14-26-25(32)30-23-13-12-21-24(29-23)28-22(16-27-21)19-8-10-20(31)11-9-19/h4-5,7-13,16-17,31H,2-3,6,14-15H2,1H3,(H2,26,28,29,30,32).
What are the key properties of 1-[3-(4-hydroxyphenyl)pyrido[2,3-b]pyrazin-6-yl]-3-[4-(5-methylcyclohexa-1,3-dien-1-yl)butyl]urea?
1-[3-(4-hydroxyphenyl)pyrido[2,3-b]pyrazin-6-yl]-3-[4-(5-methylcyclohexa-1,3-dien-1-yl)butyl]urea has a molecular weight of 429.52 g/mol, XLogP of 5.21, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-hydroxyphenyl)pyrido[2,3-b]pyrazin-6-yl]-3-[4-(5-methylcyclohexa-1,3-dien-1-yl)butyl]urea is sourced from PubChem (CID 163875665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).