1-[4-(4-amino-5-oxopyrido[2,3-d]pyrimidin-8-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea

C21H15F3N6O2 — CID 11339648

IUPAC1-[4-(4-amino-5-oxopyrido[2,3-d]pyrimidin-8-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESNc1ncnc2c1c(=O)ccn2-c1ccc(NC(=O)Nc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C21H15F3N6O2/c22-21(23,24)12-1-3-13(4-2-12)28-20(32)29-14-5-7-15(8-6-14)30-10-9-16(31)17-18(25)26-11-27-19(17)30/h1-11H,(H2,25,26,27)(H2,28,29,32)
InChIKeyGGGCVLQZXFBJST-UHFFFAOYSA-N
MW440.39 g/mol
LogP4.03
Rot. Bonds3

About 1-[4-(4-amino-5-oxopyrido[2,3-d]pyrimidin-8-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea

1-[4-(4-amino-5-oxopyrido[2,3-d]pyrimidin-8-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 11339648) has the molecular formula C21H15F3N6O2 and a molecular weight of 440.39 g/mol. Its IUPAC name is 1-[4-(4-amino-5-oxopyrido[2,3-d]pyrimidin-8-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-(4-amino-5-oxopyrido[2,3-d]pyrimidin-8-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea
PubChem CID11339648
Molecular FormulaC21H15F3N6O2
Molecular Weight440.39 g/mol
Exact Mass440.12
IUPAC Name1-[4-(4-amino-5-oxopyrido[2,3-d]pyrimidin-8-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESNc1ncnc2c1c(=O)ccn2-c1ccc(NC(=O)Nc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C21H15F3N6O2/c22-21(23,24)12-1-3-13(4-2-12)28-20(32)29-14-5-7-15(8-6-14)30-10-9-16(31)17-18(25)26-11-27-19(17)30/h1-11H,(H2,25,26,27)(H2,28,29,32)
InChIKeyGGGCVLQZXFBJST-UHFFFAOYSA-N
XLogP4.03
TPSA114.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.39
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-amino-5-oxopyrido[2,3-d]pyrimidin-8-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-(4-amino-5-oxopyrido[2,3-d]pyrimidin-8-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea (CID 11339648) is 1-[4-(4-amino-5-oxopyrido[2,3-d]pyrimidin-8-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-(4-amino-5-oxopyrido[2,3-d]pyrimidin-8-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-(4-amino-5-oxopyrido[2,3-d]pyrimidin-8-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea is Nc1ncnc2c1c(=O)ccn2-c1ccc(NC(=O)Nc2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 1-[4-(4-amino-5-oxopyrido[2,3-d]pyrimidin-8-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea?
The InChIKey is GGGCVLQZXFBJST-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N6O2/c22-21(23,24)12-1-3-13(4-2-12)28-20(32)29-14-5-7-15(8-6-14)30-10-9-16(31)17-18(25)26-11-27-19(17)30/h1-11H,(H2,25,26,27)(H2,28,29,32).
What are the key properties of 1-[4-(4-amino-5-oxopyrido[2,3-d]pyrimidin-8-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea?
1-[4-(4-amino-5-oxopyrido[2,3-d]pyrimidin-8-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 440.39 g/mol, XLogP of 4.03, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-amino-5-oxopyrido[2,3-d]pyrimidin-8-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 11339648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).