6-[(1-amino-1-oxopropan-2-yl)amino]-2-[4-[4-cyano-3-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide

C22H17F3N6O3 — CID 71283324

IUPAC6-[(1-amino-1-oxopropan-2-yl)amino]-2-[4-[4-cyano-3-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide
SMILESCC(Nc1cc(C(N)=O)nc(-c2ccc(Oc3ccc(C#N)c(C(F)(F)F)c3)cc2)n1)C(N)=O
InChIInChI=1S/C22H17F3N6O3/c1-11(19(27)32)29-18-9-17(20(28)33)30-21(31-18)12-2-5-14(6-3-12)34-15-7-4-13(10-26)16(8-15)22(23,24)25/h2-9,11H,1H3,(H2,27,32)(H2,28,33)(H,29,30,31)
InChIKeyRJZQOYOJWXWNKD-UHFFFAOYSA-N
MW470.41 g/mol
LogP3.21
Rot. Bonds7

About 6-[(1-amino-1-oxopropan-2-yl)amino]-2-[4-[4-cyano-3-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide

6-[(1-amino-1-oxopropan-2-yl)amino]-2-[4-[4-cyano-3-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide (PubChem CID 71283324) has the molecular formula C22H17F3N6O3 and a molecular weight of 470.41 g/mol. Its IUPAC name is 6-[(1-amino-1-oxopropan-2-yl)amino]-2-[4-[4-cyano-3-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-[(1-amino-1-oxopropan-2-yl)amino]-2-[4-[4-cyano-3-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide
PubChem CID71283324
Molecular FormulaC22H17F3N6O3
Molecular Weight470.41 g/mol
Exact Mass470.13
IUPAC Name6-[(1-amino-1-oxopropan-2-yl)amino]-2-[4-[4-cyano-3-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide
SMILESCC(Nc1cc(C(N)=O)nc(-c2ccc(Oc3ccc(C#N)c(C(F)(F)F)c3)cc2)n1)C(N)=O
InChIInChI=1S/C22H17F3N6O3/c1-11(19(27)32)29-18-9-17(20(28)33)30-21(31-18)12-2-5-14(6-3-12)34-15-7-4-13(10-26)16(8-15)22(23,24)25/h2-9,11H,1H3,(H2,27,32)(H2,28,33)(H,29,30,31)
InChIKeyRJZQOYOJWXWNKD-UHFFFAOYSA-N
XLogP3.21
TPSA157.01 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.41
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[(1-amino-1-oxopropan-2-yl)amino]-2-[4-[4-cyano-3-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide?
The IUPAC name of 6-[(1-amino-1-oxopropan-2-yl)amino]-2-[4-[4-cyano-3-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide (CID 71283324) is 6-[(1-amino-1-oxopropan-2-yl)amino]-2-[4-[4-cyano-3-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide.
What is the SMILES notation for 6-[(1-amino-1-oxopropan-2-yl)amino]-2-[4-[4-cyano-3-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide?
The canonical SMILES for 6-[(1-amino-1-oxopropan-2-yl)amino]-2-[4-[4-cyano-3-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide is CC(Nc1cc(C(N)=O)nc(-c2ccc(Oc3ccc(C#N)c(C(F)(F)F)c3)cc2)n1)C(N)=O.
What is the InChIKey of 6-[(1-amino-1-oxopropan-2-yl)amino]-2-[4-[4-cyano-3-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide?
The InChIKey is RJZQOYOJWXWNKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N6O3/c1-11(19(27)32)29-18-9-17(20(28)33)30-21(31-18)12-2-5-14(6-3-12)34-15-7-4-13(10-26)16(8-15)22(23,24)25/h2-9,11H,1H3,(H2,27,32)(H2,28,33)(H,29,30,31).
What are the key properties of 6-[(1-amino-1-oxopropan-2-yl)amino]-2-[4-[4-cyano-3-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide?
6-[(1-amino-1-oxopropan-2-yl)amino]-2-[4-[4-cyano-3-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide has a molecular weight of 470.41 g/mol, XLogP of 3.21, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1-amino-1-oxopropan-2-yl)amino]-2-[4-[4-cyano-3-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 71283324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).