3-[(1S)-1-[4-[1-(6-chloropyrimidin-4-yl)piperidin-4-yl]phenyl]ethyl]-1,1-dimethylurea

C20H26ClN5O — CID 88536559

IUPAC3-[(1S)-1-[4-[1-(6-chloropyrimidin-4-yl)piperidin-4-yl]phenyl]ethyl]-1,1-dimethylurea
SMILESC[C@H](NC(=O)N(C)C)c1ccc(C2CCN(c3cc(Cl)ncn3)CC2)cc1
InChIInChI=1S/C20H26ClN5O/c1-14(24-20(27)25(2)3)15-4-6-16(7-5-15)17-8-10-26(11-9-17)19-12-18(21)22-13-23-19/h4-7,12-14,17H,8-11H2,1-3H3,(H,24,27)/t14-/m0/s1
InChIKeyBMQMUINCILQOHS-AWEZNQCLSA-N
MW387.92 g/mol
LogP3.85
Rot. Bonds4

About 3-[(1S)-1-[4-[1-(6-chloropyrimidin-4-yl)piperidin-4-yl]phenyl]ethyl]-1,1-dimethylurea

3-[(1S)-1-[4-[1-(6-chloropyrimidin-4-yl)piperidin-4-yl]phenyl]ethyl]-1,1-dimethylurea (PubChem CID 88536559) has the molecular formula C20H26ClN5O and a molecular weight of 387.92 g/mol. Its IUPAC name is 3-[(1S)-1-[4-[1-(6-chloropyrimidin-4-yl)piperidin-4-yl]phenyl]ethyl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[(1S)-1-[4-[1-(6-chloropyrimidin-4-yl)piperidin-4-yl]phenyl]ethyl]-1,1-dimethylurea
PubChem CID88536559
Molecular FormulaC20H26ClN5O
Molecular Weight387.92 g/mol
Exact Mass387.18
IUPAC Name3-[(1S)-1-[4-[1-(6-chloropyrimidin-4-yl)piperidin-4-yl]phenyl]ethyl]-1,1-dimethylurea
SMILESC[C@H](NC(=O)N(C)C)c1ccc(C2CCN(c3cc(Cl)ncn3)CC2)cc1
InChIInChI=1S/C20H26ClN5O/c1-14(24-20(27)25(2)3)15-4-6-16(7-5-15)17-8-10-26(11-9-17)19-12-18(21)22-13-23-19/h4-7,12-14,17H,8-11H2,1-3H3,(H,24,27)/t14-/m0/s1
InChIKeyBMQMUINCILQOHS-AWEZNQCLSA-N
XLogP3.85
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.92
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-[4-[1-(6-chloropyrimidin-4-yl)piperidin-4-yl]phenyl]ethyl]-1,1-dimethylurea?
The IUPAC name of 3-[(1S)-1-[4-[1-(6-chloropyrimidin-4-yl)piperidin-4-yl]phenyl]ethyl]-1,1-dimethylurea (CID 88536559) is 3-[(1S)-1-[4-[1-(6-chloropyrimidin-4-yl)piperidin-4-yl]phenyl]ethyl]-1,1-dimethylurea.
What is the SMILES notation for 3-[(1S)-1-[4-[1-(6-chloropyrimidin-4-yl)piperidin-4-yl]phenyl]ethyl]-1,1-dimethylurea?
The canonical SMILES for 3-[(1S)-1-[4-[1-(6-chloropyrimidin-4-yl)piperidin-4-yl]phenyl]ethyl]-1,1-dimethylurea is C[C@H](NC(=O)N(C)C)c1ccc(C2CCN(c3cc(Cl)ncn3)CC2)cc1.
What is the InChIKey of 3-[(1S)-1-[4-[1-(6-chloropyrimidin-4-yl)piperidin-4-yl]phenyl]ethyl]-1,1-dimethylurea?
The InChIKey is BMQMUINCILQOHS-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H26ClN5O/c1-14(24-20(27)25(2)3)15-4-6-16(7-5-15)17-8-10-26(11-9-17)19-12-18(21)22-13-23-19/h4-7,12-14,17H,8-11H2,1-3H3,(H,24,27)/t14-/m0/s1.
What are the key properties of 3-[(1S)-1-[4-[1-(6-chloropyrimidin-4-yl)piperidin-4-yl]phenyl]ethyl]-1,1-dimethylurea?
3-[(1S)-1-[4-[1-(6-chloropyrimidin-4-yl)piperidin-4-yl]phenyl]ethyl]-1,1-dimethylurea has a molecular weight of 387.92 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-[4-[1-(6-chloropyrimidin-4-yl)piperidin-4-yl]phenyl]ethyl]-1,1-dimethylurea is sourced from PubChem (CID 88536559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).