1-(3-chloro-2-methylphenyl)-3-[1-(3-oxo-4-prop-2-enylpyrido[2,3-b]pyrazin-2-yl)piperidin-4-yl]urea

C23H25ClN6O2 — CID 53021749

IUPAC1-(3-chloro-2-methylphenyl)-3-[1-(3-oxo-4-prop-2-enylpyrido[2,3-b]pyrazin-2-yl)piperidin-4-yl]urea
SMILESC=CCn1c(=O)c(N2CCC(NC(=O)Nc3cccc(Cl)c3C)CC2)nc2cccnc21
InChIInChI=1S/C23H25ClN6O2/c1-3-12-30-20-19(8-5-11-25-20)27-21(22(30)31)29-13-9-16(10-14-29)26-23(32)28-18-7-4-6-17(24)15(18)2/h3-8,11,16H,1,9-10,12-14H2,2H3,(H2,26,28,32)
InChIKeyBOIXJZPSQZAUGN-UHFFFAOYSA-N
MW452.95 g/mol
LogP3.73
Rot. Bonds5

About 1-(3-chloro-2-methylphenyl)-3-[1-(3-oxo-4-prop-2-enylpyrido[2,3-b]pyrazin-2-yl)piperidin-4-yl]urea

1-(3-chloro-2-methylphenyl)-3-[1-(3-oxo-4-prop-2-enylpyrido[2,3-b]pyrazin-2-yl)piperidin-4-yl]urea (PubChem CID 53021749) has the molecular formula C23H25ClN6O2 and a molecular weight of 452.95 g/mol. Its IUPAC name is 1-(3-chloro-2-methylphenyl)-3-[1-(3-oxo-4-prop-2-enylpyrido[2,3-b]pyrazin-2-yl)piperidin-4-yl]urea.

Molecular Properties

Compound Name1-(3-chloro-2-methylphenyl)-3-[1-(3-oxo-4-prop-2-enylpyrido[2,3-b]pyrazin-2-yl)piperidin-4-yl]urea
PubChem CID53021749
Molecular FormulaC23H25ClN6O2
Molecular Weight452.95 g/mol
Exact Mass452.17
IUPAC Name1-(3-chloro-2-methylphenyl)-3-[1-(3-oxo-4-prop-2-enylpyrido[2,3-b]pyrazin-2-yl)piperidin-4-yl]urea
SMILESC=CCn1c(=O)c(N2CCC(NC(=O)Nc3cccc(Cl)c3C)CC2)nc2cccnc21
InChIInChI=1S/C23H25ClN6O2/c1-3-12-30-20-19(8-5-11-25-20)27-21(22(30)31)29-13-9-16(10-14-29)26-23(32)28-18-7-4-6-17(24)15(18)2/h3-8,11,16H,1,9-10,12-14H2,2H3,(H2,26,28,32)
InChIKeyBOIXJZPSQZAUGN-UHFFFAOYSA-N
XLogP3.73
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.95
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[1-(3-oxo-4-prop-2-enylpyrido[2,3-b]pyrazin-2-yl)piperidin-4-yl]-3-propan-2-ylurea
CID 83272856
methyl 3-[[1-(3-oxo-4-prop-2-enylpyrido[2,3-b]pyrazin-2-yl)piperidin-4-yl]carbamoylamino]thiophene-2-carboxylate
CID 53021755
1-[1-(4-benzyl-3-oxopyrido[2,3-b]pyrazin-2-yl)piperidin-4-yl]-3-(4-methylphenyl)urea
CID 53021678
1-tert-butyl-3-[1-[4-[(4-methylphenyl)methyl]-3-oxopyrido[2,3-b]pyrazin-2-yl]piperidin-4-yl]urea
CID 83276797
1-[1-(4-benzyl-3-oxopyrido[2,3-b]pyrazin-2-yl)piperidin-4-yl]-3-(2-methoxyethyl)urea
CID 53021717
2-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]-4-prop-2-enylpyrido[2,3-b]pyrazin-3-one
CID 87050144
1-(2-methylphenyl)-3-[1-(3-oxo-4-propylquinoxalin-2-yl)piperidin-4-yl]urea
CID 50837429
1-(2-methylphenyl)-3-[1-[4-(2-methylpropyl)-3-oxoquinoxalin-2-yl]piperidin-4-yl]urea
CID 50837512
N-(2-ethylphenyl)-1-[4-[(4-methylphenyl)methyl]-3-oxopyrido[2,3-b]pyrazin-2-yl]piperidine-4-carboxamide
CID 50781388
1-[(2S)-butan-2-yl]-3-[1-(4-methyl-3-oxopyrido[2,3-b]pyrazin-2-yl)piperidin-4-yl]urea
CID 95053319
1-(4-ethyl-3-oxopyrido[2,3-b]pyrazin-2-yl)-N-methylpiperidine-4-carboxamide
CID 50781195
(3S)-N-(2-chlorophenyl)-1-[4-[(4-methylphenyl)methyl]-3-oxopyrido[2,3-b]pyrazin-2-yl]piperidine-3-carboxamide
CID 92889244

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-methylphenyl)-3-[1-(3-oxo-4-prop-2-enylpyrido[2,3-b]pyrazin-2-yl)piperidin-4-yl]urea?
The IUPAC name of 1-(3-chloro-2-methylphenyl)-3-[1-(3-oxo-4-prop-2-enylpyrido[2,3-b]pyrazin-2-yl)piperidin-4-yl]urea (CID 53021749) is 1-(3-chloro-2-methylphenyl)-3-[1-(3-oxo-4-prop-2-enylpyrido[2,3-b]pyrazin-2-yl)piperidin-4-yl]urea.
What is the SMILES notation for 1-(3-chloro-2-methylphenyl)-3-[1-(3-oxo-4-prop-2-enylpyrido[2,3-b]pyrazin-2-yl)piperidin-4-yl]urea?
The canonical SMILES for 1-(3-chloro-2-methylphenyl)-3-[1-(3-oxo-4-prop-2-enylpyrido[2,3-b]pyrazin-2-yl)piperidin-4-yl]urea is C=CCn1c(=O)c(N2CCC(NC(=O)Nc3cccc(Cl)c3C)CC2)nc2cccnc21.
What is the InChIKey of 1-(3-chloro-2-methylphenyl)-3-[1-(3-oxo-4-prop-2-enylpyrido[2,3-b]pyrazin-2-yl)piperidin-4-yl]urea?
The InChIKey is BOIXJZPSQZAUGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN6O2/c1-3-12-30-20-19(8-5-11-25-20)27-21(22(30)31)29-13-9-16(10-14-29)26-23(32)28-18-7-4-6-17(24)15(18)2/h3-8,11,16H,1,9-10,12-14H2,2H3,(H2,26,28,32).
What are the key properties of 1-(3-chloro-2-methylphenyl)-3-[1-(3-oxo-4-prop-2-enylpyrido[2,3-b]pyrazin-2-yl)piperidin-4-yl]urea?
1-(3-chloro-2-methylphenyl)-3-[1-(3-oxo-4-prop-2-enylpyrido[2,3-b]pyrazin-2-yl)piperidin-4-yl]urea has a molecular weight of 452.95 g/mol, XLogP of 3.73, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-methylphenyl)-3-[1-(3-oxo-4-prop-2-enylpyrido[2,3-b]pyrazin-2-yl)piperidin-4-yl]urea is sourced from PubChem (CID 53021749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).