1-[[3-methyl-4-[(2-propanoyl-4-pyridinyl)methyl]phenyl]methyl]-3-(4-methyl-2-pyridinyl)urea

C24H26N4O2 — CID 118301554

IUPAC1-[[3-methyl-4-[(2-propanoyl-4-pyridinyl)methyl]phenyl]methyl]-3-(4-methyl-2-pyridinyl)urea
SMILESCCC(=O)c1cc(Cc2ccc(CNC(=O)Nc3cc(C)ccn3)cc2C)ccn1
InChIInChI=1S/C24H26N4O2/c1-4-22(29)21-14-18(8-10-25-21)13-20-6-5-19(12-17(20)3)15-27-24(30)28-23-11-16(2)7-9-26-23/h5-12,14H,4,13,15H2,1-3H3,(H2,26,27,28,30)
InChIKeyZJHKOOFSKDVSBH-UHFFFAOYSA-N
MW402.50 g/mol
LogP4.60
Rot. Bonds7

About 1-[[3-methyl-4-[(2-propanoyl-4-pyridinyl)methyl]phenyl]methyl]-3-(4-methyl-2-pyridinyl)urea

1-[[3-methyl-4-[(2-propanoyl-4-pyridinyl)methyl]phenyl]methyl]-3-(4-methyl-2-pyridinyl)urea (PubChem CID 118301554) has the molecular formula C24H26N4O2 and a molecular weight of 402.50 g/mol. Its IUPAC name is 1-[[3-methyl-4-[(2-propanoyl-4-pyridinyl)methyl]phenyl]methyl]-3-(4-methyl-2-pyridinyl)urea.

Molecular Properties

Compound Name1-[[3-methyl-4-[(2-propanoyl-4-pyridinyl)methyl]phenyl]methyl]-3-(4-methyl-2-pyridinyl)urea
PubChem CID118301554
Molecular FormulaC24H26N4O2
Molecular Weight402.50 g/mol
Exact Mass402.21
IUPAC Name1-[[3-methyl-4-[(2-propanoyl-4-pyridinyl)methyl]phenyl]methyl]-3-(4-methyl-2-pyridinyl)urea
SMILESCCC(=O)c1cc(Cc2ccc(CNC(=O)Nc3cc(C)ccn3)cc2C)ccn1
InChIInChI=1S/C24H26N4O2/c1-4-22(29)21-14-18(8-10-25-21)13-20-6-5-19(12-17(20)3)15-27-24(30)28-23-11-16(2)7-9-26-23/h5-12,14H,4,13,15H2,1-3H3,(H2,26,27,28,30)
InChIKeyZJHKOOFSKDVSBH-UHFFFAOYSA-N
XLogP4.60
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-methyl-4-[(2-propanoyl-4-pyridinyl)methyl]phenyl]methyl]-3-(4-methyl-2-pyridinyl)urea?
The IUPAC name of 1-[[3-methyl-4-[(2-propanoyl-4-pyridinyl)methyl]phenyl]methyl]-3-(4-methyl-2-pyridinyl)urea (CID 118301554) is 1-[[3-methyl-4-[(2-propanoyl-4-pyridinyl)methyl]phenyl]methyl]-3-(4-methyl-2-pyridinyl)urea.
What is the SMILES notation for 1-[[3-methyl-4-[(2-propanoyl-4-pyridinyl)methyl]phenyl]methyl]-3-(4-methyl-2-pyridinyl)urea?
The canonical SMILES for 1-[[3-methyl-4-[(2-propanoyl-4-pyridinyl)methyl]phenyl]methyl]-3-(4-methyl-2-pyridinyl)urea is CCC(=O)c1cc(Cc2ccc(CNC(=O)Nc3cc(C)ccn3)cc2C)ccn1.
What is the InChIKey of 1-[[3-methyl-4-[(2-propanoyl-4-pyridinyl)methyl]phenyl]methyl]-3-(4-methyl-2-pyridinyl)urea?
The InChIKey is ZJHKOOFSKDVSBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O2/c1-4-22(29)21-14-18(8-10-25-21)13-20-6-5-19(12-17(20)3)15-27-24(30)28-23-11-16(2)7-9-26-23/h5-12,14H,4,13,15H2,1-3H3,(H2,26,27,28,30).
What are the key properties of 1-[[3-methyl-4-[(2-propanoyl-4-pyridinyl)methyl]phenyl]methyl]-3-(4-methyl-2-pyridinyl)urea?
1-[[3-methyl-4-[(2-propanoyl-4-pyridinyl)methyl]phenyl]methyl]-3-(4-methyl-2-pyridinyl)urea has a molecular weight of 402.50 g/mol, XLogP of 4.60, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-methyl-4-[(2-propanoyl-4-pyridinyl)methyl]phenyl]methyl]-3-(4-methyl-2-pyridinyl)urea is sourced from PubChem (CID 118301554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).