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

C19H23ClF3N7O — CID 118364641

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(dimethylamino)-6-(piperidin-3-ylamino)pyrimidin-2-yl]urea
SMILESCN(C)c1cc(NC2CCCNC2)nc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)n1
InChIInChI=1S/C19H23ClF3N7O/c1-30(2)16-9-15(25-12-4-3-7-24-10-12)27-17(28-16)29-18(31)26-11-5-6-14(20)13(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)
InChIKeyVLNBUCLUIMGHCL-UHFFFAOYSA-N
MW457.89 g/mol
LogP4.02
Rot. Bonds5

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

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(dimethylamino)-6-(piperidin-3-ylamino)pyrimidin-2-yl]urea (PubChem CID 118364641) has the molecular formula C19H23ClF3N7O and a molecular weight of 457.89 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(dimethylamino)-6-(piperidin-3-ylamino)pyrimidin-2-yl]urea.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(dimethylamino)-6-(piperidin-3-ylamino)pyrimidin-2-yl]urea
PubChem CID118364641
Molecular FormulaC19H23ClF3N7O
Molecular Weight457.89 g/mol
Exact Mass457.16
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(dimethylamino)-6-(piperidin-3-ylamino)pyrimidin-2-yl]urea
SMILESCN(C)c1cc(NC2CCCNC2)nc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)n1
InChIInChI=1S/C19H23ClF3N7O/c1-30(2)16-9-15(25-12-4-3-7-24-10-12)27-17(28-16)29-18(31)26-11-5-6-14(20)13(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)
InChIKeyVLNBUCLUIMGHCL-UHFFFAOYSA-N
XLogP4.02
TPSA94.21 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.89
LogP ≤ 54.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(dimethylamino)-6-(piperidin-3-ylamino)pyrimidin-2-yl]urea?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(dimethylamino)-6-(piperidin-3-ylamino)pyrimidin-2-yl]urea (CID 118364641) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(dimethylamino)-6-(piperidin-3-ylamino)pyrimidin-2-yl]urea.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(dimethylamino)-6-(piperidin-3-ylamino)pyrimidin-2-yl]urea?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(dimethylamino)-6-(piperidin-3-ylamino)pyrimidin-2-yl]urea is CN(C)c1cc(NC2CCCNC2)nc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)n1.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(dimethylamino)-6-(piperidin-3-ylamino)pyrimidin-2-yl]urea?
The InChIKey is VLNBUCLUIMGHCL-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)26-11-5-6-14(20)13(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-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(dimethylamino)-6-(piperidin-3-ylamino)pyrimidin-2-yl]urea?
1-[4-chloro-3-(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-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(dimethylamino)-6-(piperidin-3-ylamino)pyrimidin-2-yl]urea is sourced from PubChem (CID 118364641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).