1-[4-(6-aminopyrimidin-4-yl)oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea

C19H16F3N5O2 — CID 58659377

IUPAC1-[4-(6-aminopyrimidin-4-yl)oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea
SMILESCc1ccc(NC(=O)Nc2ccc(Oc3cc(N)ncn3)cc2)cc1C(F)(F)F
InChIInChI=1S/C19H16F3N5O2/c1-11-2-3-13(8-15(11)19(20,21)22)27-18(28)26-12-4-6-14(7-5-12)29-17-9-16(23)24-10-25-17/h2-10H,1H3,(H2,23,24,25)(H2,26,27,28)
InChIKeyIRZWAYJFQMSCEE-UHFFFAOYSA-N
MW403.36 g/mol
LogP4.82
Rot. Bonds4

About 1-[4-(6-aminopyrimidin-4-yl)oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea

1-[4-(6-aminopyrimidin-4-yl)oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea (PubChem CID 58659377) has the molecular formula C19H16F3N5O2 and a molecular weight of 403.36 g/mol. Its IUPAC name is 1-[4-(6-aminopyrimidin-4-yl)oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-(6-aminopyrimidin-4-yl)oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea
PubChem CID58659377
Molecular FormulaC19H16F3N5O2
Molecular Weight403.36 g/mol
Exact Mass403.13
IUPAC Name1-[4-(6-aminopyrimidin-4-yl)oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea
SMILESCc1ccc(NC(=O)Nc2ccc(Oc3cc(N)ncn3)cc2)cc1C(F)(F)F
InChIInChI=1S/C19H16F3N5O2/c1-11-2-3-13(8-15(11)19(20,21)22)27-18(28)26-12-4-6-14(7-5-12)29-17-9-16(23)24-10-25-17/h2-10H,1H3,(H2,23,24,25)(H2,26,27,28)
InChIKeyIRZWAYJFQMSCEE-UHFFFAOYSA-N
XLogP4.82
TPSA102.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.36
LogP ≤ 54.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(6-aminopyrimidin-4-yl)oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-(6-aminopyrimidin-4-yl)oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea (CID 58659377) is 1-[4-(6-aminopyrimidin-4-yl)oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-(6-aminopyrimidin-4-yl)oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-(6-aminopyrimidin-4-yl)oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea is Cc1ccc(NC(=O)Nc2ccc(Oc3cc(N)ncn3)cc2)cc1C(F)(F)F.
What is the InChIKey of 1-[4-(6-aminopyrimidin-4-yl)oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea?
The InChIKey is IRZWAYJFQMSCEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N5O2/c1-11-2-3-13(8-15(11)19(20,21)22)27-18(28)26-12-4-6-14(7-5-12)29-17-9-16(23)24-10-25-17/h2-10H,1H3,(H2,23,24,25)(H2,26,27,28).
What are the key properties of 1-[4-(6-aminopyrimidin-4-yl)oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea?
1-[4-(6-aminopyrimidin-4-yl)oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea has a molecular weight of 403.36 g/mol, XLogP of 4.82, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6-aminopyrimidin-4-yl)oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 58659377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).