1-[4-(3-chlorophenyl)-2-phenylpyrimidin-5-yl]-3-[2,6-di(propan-2-yl)phenyl]urea

C29H29ClN4O — CID 18981986

IUPAC1-[4-(3-chlorophenyl)-2-phenylpyrimidin-5-yl]-3-[2,6-di(propan-2-yl)phenyl]urea
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)Nc1cnc(-c2ccccc2)nc1-c1cccc(Cl)c1
InChIInChI=1S/C29H29ClN4O/c1-18(2)23-14-9-15-24(19(3)4)27(23)34-29(35)32-25-17-31-28(20-10-6-5-7-11-20)33-26(25)21-12-8-13-22(30)16-21/h5-19H,1-4H3,(H2,32,34,35)
InChIKeyUHNWVTRQZCOSFI-UHFFFAOYSA-N
MW485.03 g/mol
LogP8.35
Rot. Bonds6

About 1-[4-(3-chlorophenyl)-2-phenylpyrimidin-5-yl]-3-[2,6-di(propan-2-yl)phenyl]urea

1-[4-(3-chlorophenyl)-2-phenylpyrimidin-5-yl]-3-[2,6-di(propan-2-yl)phenyl]urea (PubChem CID 18981986) has the molecular formula C29H29ClN4O and a molecular weight of 485.03 g/mol. Its IUPAC name is 1-[4-(3-chlorophenyl)-2-phenylpyrimidin-5-yl]-3-[2,6-di(propan-2-yl)phenyl]urea.

Molecular Properties

Compound Name1-[4-(3-chlorophenyl)-2-phenylpyrimidin-5-yl]-3-[2,6-di(propan-2-yl)phenyl]urea
PubChem CID18981986
Molecular FormulaC29H29ClN4O
Molecular Weight485.03 g/mol
Exact Mass484.20
IUPAC Name1-[4-(3-chlorophenyl)-2-phenylpyrimidin-5-yl]-3-[2,6-di(propan-2-yl)phenyl]urea
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)Nc1cnc(-c2ccccc2)nc1-c1cccc(Cl)c1
InChIInChI=1S/C29H29ClN4O/c1-18(2)23-14-9-15-24(19(3)4)27(23)34-29(35)32-25-17-31-28(20-10-6-5-7-11-20)33-26(25)21-12-8-13-22(30)16-21/h5-19H,1-4H3,(H2,32,34,35)
InChIKeyUHNWVTRQZCOSFI-UHFFFAOYSA-N
XLogP8.35
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.03
LogP ≤ 58.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-chlorophenyl)-2-phenylpyrimidin-5-yl]-3-[2,6-di(propan-2-yl)phenyl]urea?
The IUPAC name of 1-[4-(3-chlorophenyl)-2-phenylpyrimidin-5-yl]-3-[2,6-di(propan-2-yl)phenyl]urea (CID 18981986) is 1-[4-(3-chlorophenyl)-2-phenylpyrimidin-5-yl]-3-[2,6-di(propan-2-yl)phenyl]urea.
What is the SMILES notation for 1-[4-(3-chlorophenyl)-2-phenylpyrimidin-5-yl]-3-[2,6-di(propan-2-yl)phenyl]urea?
The canonical SMILES for 1-[4-(3-chlorophenyl)-2-phenylpyrimidin-5-yl]-3-[2,6-di(propan-2-yl)phenyl]urea is CC(C)c1cccc(C(C)C)c1NC(=O)Nc1cnc(-c2ccccc2)nc1-c1cccc(Cl)c1.
What is the InChIKey of 1-[4-(3-chlorophenyl)-2-phenylpyrimidin-5-yl]-3-[2,6-di(propan-2-yl)phenyl]urea?
The InChIKey is UHNWVTRQZCOSFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClN4O/c1-18(2)23-14-9-15-24(19(3)4)27(23)34-29(35)32-25-17-31-28(20-10-6-5-7-11-20)33-26(25)21-12-8-13-22(30)16-21/h5-19H,1-4H3,(H2,32,34,35).
What are the key properties of 1-[4-(3-chlorophenyl)-2-phenylpyrimidin-5-yl]-3-[2,6-di(propan-2-yl)phenyl]urea?
1-[4-(3-chlorophenyl)-2-phenylpyrimidin-5-yl]-3-[2,6-di(propan-2-yl)phenyl]urea has a molecular weight of 485.03 g/mol, XLogP of 8.35, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-chlorophenyl)-2-phenylpyrimidin-5-yl]-3-[2,6-di(propan-2-yl)phenyl]urea is sourced from PubChem (CID 18981986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).