1-[1-(6-bromopyrimidin-4-yl)piperidin-4-yl]-3-[4-(3,5-difluorophenyl)phenyl]-1-methylurea

C23H22BrF2N5O — CID 20782213

IUPAC1-[1-(6-bromopyrimidin-4-yl)piperidin-4-yl]-3-[4-(3,5-difluorophenyl)phenyl]-1-methylurea
SMILESCN(C(=O)Nc1ccc(-c2cc(F)cc(F)c2)cc1)C1CCN(c2cc(Br)ncn2)CC1
InChIInChI=1S/C23H22BrF2N5O/c1-30(20-6-8-31(9-7-20)22-13-21(24)27-14-28-22)23(32)29-19-4-2-15(3-5-19)16-10-17(25)12-18(26)11-16/h2-5,10-14,20H,6-9H2,1H3,(H,29,32)
InChIKeyPYUHILAVJCZLBQ-UHFFFAOYSA-N
MW502.36 g/mol
LogP5.32
Rot. Bonds4

About 1-[1-(6-bromopyrimidin-4-yl)piperidin-4-yl]-3-[4-(3,5-difluorophenyl)phenyl]-1-methylurea

1-[1-(6-bromopyrimidin-4-yl)piperidin-4-yl]-3-[4-(3,5-difluorophenyl)phenyl]-1-methylurea (PubChem CID 20782213) has the molecular formula C23H22BrF2N5O and a molecular weight of 502.36 g/mol. Its IUPAC name is 1-[1-(6-bromopyrimidin-4-yl)piperidin-4-yl]-3-[4-(3,5-difluorophenyl)phenyl]-1-methylurea.

Molecular Properties

Compound Name1-[1-(6-bromopyrimidin-4-yl)piperidin-4-yl]-3-[4-(3,5-difluorophenyl)phenyl]-1-methylurea
PubChem CID20782213
Molecular FormulaC23H22BrF2N5O
Molecular Weight502.36 g/mol
Exact Mass501.10
IUPAC Name1-[1-(6-bromopyrimidin-4-yl)piperidin-4-yl]-3-[4-(3,5-difluorophenyl)phenyl]-1-methylurea
SMILESCN(C(=O)Nc1ccc(-c2cc(F)cc(F)c2)cc1)C1CCN(c2cc(Br)ncn2)CC1
InChIInChI=1S/C23H22BrF2N5O/c1-30(20-6-8-31(9-7-20)22-13-21(24)27-14-28-22)23(32)29-19-4-2-15(3-5-19)16-10-17(25)12-18(26)11-16/h2-5,10-14,20H,6-9H2,1H3,(H,29,32)
InChIKeyPYUHILAVJCZLBQ-UHFFFAOYSA-N
XLogP5.32
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.36
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(6-bromopyrimidin-4-yl)piperidin-4-yl]-3-[4-(3,5-difluorophenyl)phenyl]-1-methylurea?
The IUPAC name of 1-[1-(6-bromopyrimidin-4-yl)piperidin-4-yl]-3-[4-(3,5-difluorophenyl)phenyl]-1-methylurea (CID 20782213) is 1-[1-(6-bromopyrimidin-4-yl)piperidin-4-yl]-3-[4-(3,5-difluorophenyl)phenyl]-1-methylurea.
What is the SMILES notation for 1-[1-(6-bromopyrimidin-4-yl)piperidin-4-yl]-3-[4-(3,5-difluorophenyl)phenyl]-1-methylurea?
The canonical SMILES for 1-[1-(6-bromopyrimidin-4-yl)piperidin-4-yl]-3-[4-(3,5-difluorophenyl)phenyl]-1-methylurea is CN(C(=O)Nc1ccc(-c2cc(F)cc(F)c2)cc1)C1CCN(c2cc(Br)ncn2)CC1.
What is the InChIKey of 1-[1-(6-bromopyrimidin-4-yl)piperidin-4-yl]-3-[4-(3,5-difluorophenyl)phenyl]-1-methylurea?
The InChIKey is PYUHILAVJCZLBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrF2N5O/c1-30(20-6-8-31(9-7-20)22-13-21(24)27-14-28-22)23(32)29-19-4-2-15(3-5-19)16-10-17(25)12-18(26)11-16/h2-5,10-14,20H,6-9H2,1H3,(H,29,32).
What are the key properties of 1-[1-(6-bromopyrimidin-4-yl)piperidin-4-yl]-3-[4-(3,5-difluorophenyl)phenyl]-1-methylurea?
1-[1-(6-bromopyrimidin-4-yl)piperidin-4-yl]-3-[4-(3,5-difluorophenyl)phenyl]-1-methylurea has a molecular weight of 502.36 g/mol, XLogP of 5.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(6-bromopyrimidin-4-yl)piperidin-4-yl]-3-[4-(3,5-difluorophenyl)phenyl]-1-methylurea is sourced from PubChem (CID 20782213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).