1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[4-(dimethylamino)-6-(piperidin-3-ylamino)pyrimidin-2-yl]urea

C19H23ClF3N7O — CID 90077126

About 1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[4-(dimethylamino)-6-(piperidin-3-ylamino)pyrimidin-2-yl]urea

1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[4-(dimethylamino)-6-(piperidin-3-ylamino)pyrimidin-2-yl]urea (PubChem CID 90077126) has the molecular formula C19H23ClF3N7O and a molecular weight of 457.89 g/mol. Its IUPAC name is 1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[4-(dimethylamino)-6-(piperidin-3-ylamino)pyrimidin-2-yl]urea.

Molecular Properties

• Compound Name: 1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[4-(dimethylamino)-6-(piperidin-3-ylamino)pyrimidin-2-yl]urea
• PubChem CID: 90077126
• Molecular Formula: C19H23ClF3N7O
• Molecular Weight: 457.89 g/mol
• Exact Mass: 457.16
• IUPAC Name: 1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[4-(dimethylamino)-6-(piperidin-3-ylamino)pyrimidin-2-yl]urea
• SMILES: CN(C)c1cc(NC2CCCNC2)nc(NC(=O)Nc2ccc(C(F)(F)F)c(Cl)c2)n1
• InChI: InChI=1S/C19H23ClF3N7O/c1-30(2)16-9-15(25-12-4-3-7-24-10-12)27-17(28-16)29-18(31)26-11-5-6-13(14(20)8-11)19(21,22)23/h5-6,8-9,12,24H,3-4,7,10H2,1-2H3,(H3,25,26,27,28,29,31)
• InChIKey: PGNADALXSKHJAU-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 94.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.89
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[4-(dimethylamino)-6-(piperidin-3-ylamino)pyrimidin-2-yl]urea?

The IUPAC name of 1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[4-(dimethylamino)-6-(piperidin-3-ylamino)pyrimidin-2-yl]urea (CID 90077126) is 1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[4-(dimethylamino)-6-(piperidin-3-ylamino)pyrimidin-2-yl]urea.

What is the SMILES notation for 1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[4-(dimethylamino)-6-(piperidin-3-ylamino)pyrimidin-2-yl]urea?

The canonical SMILES for 1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[4-(dimethylamino)-6-(piperidin-3-ylamino)pyrimidin-2-yl]urea is CN(C)c1cc(NC2CCCNC2)nc(NC(=O)Nc2ccc(C(F)(F)F)c(Cl)c2)n1.

What is the InChIKey of 1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[4-(dimethylamino)-6-(piperidin-3-ylamino)pyrimidin-2-yl]urea?

The InChIKey is PGNADALXSKHJAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClF3N7O/c1-30(2)16-9-15(25-12-4-3-7-24-10-12)27-17(28-16)29-18(31)26-11-5-6-13(14(20)8-11)19(21,22)23/h5-6,8-9,12,24H,3-4,7,10H2,1-2H3,(H3,25,26,27,28,29,31).

What are the key properties of 1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[4-(dimethylamino)-6-(piperidin-3-ylamino)pyrimidin-2-yl]urea?

1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[4-(dimethylamino)-6-(piperidin-3-ylamino)pyrimidin-2-yl]urea has a molecular weight of 457.89 g/mol, XLogP of 4.02, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[4-(dimethylamino)-6-(piperidin-3-ylamino)pyrimidin-2-yl]urea is sourced from PubChem (CID 90077126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).