1-(3-chloro-2-methylphenyl)-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]urea

C19H24ClN5O — CID 86986581

IUPAC1-(3-chloro-2-methylphenyl)-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]urea
SMILESCc1c(Cl)cccc1NC(=O)NCc1ccc(N2CCN(C)CC2)nc1
InChIInChI=1S/C19H24ClN5O/c1-14-16(20)4-3-5-17(14)23-19(26)22-13-15-6-7-18(21-12-15)25-10-8-24(2)9-11-25/h3-7,12H,8-11,13H2,1-2H3,(H2,22,23,26)
InChIKeyVXGNKHXJIKCKGE-UHFFFAOYSA-N
MW373.89 g/mol
LogP3.12
Rot. Bonds4

About 1-(3-chloro-2-methylphenyl)-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]urea

1-(3-chloro-2-methylphenyl)-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]urea (PubChem CID 86986581) has the molecular formula C19H24ClN5O and a molecular weight of 373.89 g/mol. Its IUPAC name is 1-(3-chloro-2-methylphenyl)-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]urea.

Molecular Properties

Compound Name1-(3-chloro-2-methylphenyl)-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]urea
PubChem CID86986581
Molecular FormulaC19H24ClN5O
Molecular Weight373.89 g/mol
Exact Mass373.17
IUPAC Name1-(3-chloro-2-methylphenyl)-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]urea
SMILESCc1c(Cl)cccc1NC(=O)NCc1ccc(N2CCN(C)CC2)nc1
InChIInChI=1S/C19H24ClN5O/c1-14-16(20)4-3-5-17(14)23-19(26)22-13-15-6-7-18(21-12-15)25-10-8-24(2)9-11-25/h3-7,12H,8-11,13H2,1-2H3,(H2,22,23,26)
InChIKeyVXGNKHXJIKCKGE-UHFFFAOYSA-N
XLogP3.12
TPSA60.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.89
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-methylphenyl)-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]urea?
The IUPAC name of 1-(3-chloro-2-methylphenyl)-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]urea (CID 86986581) is 1-(3-chloro-2-methylphenyl)-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]urea.
What is the SMILES notation for 1-(3-chloro-2-methylphenyl)-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]urea?
The canonical SMILES for 1-(3-chloro-2-methylphenyl)-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]urea is Cc1c(Cl)cccc1NC(=O)NCc1ccc(N2CCN(C)CC2)nc1.
What is the InChIKey of 1-(3-chloro-2-methylphenyl)-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]urea?
The InChIKey is VXGNKHXJIKCKGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClN5O/c1-14-16(20)4-3-5-17(14)23-19(26)22-13-15-6-7-18(21-12-15)25-10-8-24(2)9-11-25/h3-7,12H,8-11,13H2,1-2H3,(H2,22,23,26).
What are the key properties of 1-(3-chloro-2-methylphenyl)-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]urea?
1-(3-chloro-2-methylphenyl)-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]urea has a molecular weight of 373.89 g/mol, XLogP of 3.12, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-methylphenyl)-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]urea is sourced from PubChem (CID 86986581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).