6-[(1-amino-1-oxopropan-2-yl)amino]-2-[5-methyl-4-[4-(trifluoromethyl)phenoxy]cyclohexa-1,3-dien-1-yl]pyrimidine-4-carboxamide

C22H22F3N5O3 — CID 123940161

IUPAC6-[(1-amino-1-oxopropan-2-yl)amino]-2-[5-methyl-4-[4-(trifluoromethyl)phenoxy]cyclohexa-1,3-dien-1-yl]pyrimidine-4-carboxamide
SMILESCC1CC(c2nc(NC(C)C(N)=O)cc(C(N)=O)n2)=CC=C1Oc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H22F3N5O3/c1-11-9-13(3-8-17(11)33-15-6-4-14(5-7-15)22(23,24)25)21-29-16(20(27)32)10-18(30-21)28-12(2)19(26)31/h3-8,10-12H,9H2,1-2H3,(H2,26,31)(H2,27,32)(H,28,29,30)
InChIKeyWHJNBIWJAZARIL-UHFFFAOYSA-N
MW461.44 g/mol
LogP3.27
Rot. Bonds7

About 6-[(1-amino-1-oxopropan-2-yl)amino]-2-[5-methyl-4-[4-(trifluoromethyl)phenoxy]cyclohexa-1,3-dien-1-yl]pyrimidine-4-carboxamide

6-[(1-amino-1-oxopropan-2-yl)amino]-2-[5-methyl-4-[4-(trifluoromethyl)phenoxy]cyclohexa-1,3-dien-1-yl]pyrimidine-4-carboxamide (PubChem CID 123940161) has the molecular formula C22H22F3N5O3 and a molecular weight of 461.44 g/mol. Its IUPAC name is 6-[(1-amino-1-oxopropan-2-yl)amino]-2-[5-methyl-4-[4-(trifluoromethyl)phenoxy]cyclohexa-1,3-dien-1-yl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-[(1-amino-1-oxopropan-2-yl)amino]-2-[5-methyl-4-[4-(trifluoromethyl)phenoxy]cyclohexa-1,3-dien-1-yl]pyrimidine-4-carboxamide
PubChem CID123940161
Molecular FormulaC22H22F3N5O3
Molecular Weight461.44 g/mol
Exact Mass461.17
IUPAC Name6-[(1-amino-1-oxopropan-2-yl)amino]-2-[5-methyl-4-[4-(trifluoromethyl)phenoxy]cyclohexa-1,3-dien-1-yl]pyrimidine-4-carboxamide
SMILESCC1CC(c2nc(NC(C)C(N)=O)cc(C(N)=O)n2)=CC=C1Oc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H22F3N5O3/c1-11-9-13(3-8-17(11)33-15-6-4-14(5-7-15)22(23,24)25)21-29-16(20(27)32)10-18(30-21)28-12(2)19(26)31/h3-8,10-12H,9H2,1-2H3,(H2,26,31)(H2,27,32)(H,28,29,30)
InChIKeyWHJNBIWJAZARIL-UHFFFAOYSA-N
XLogP3.27
TPSA133.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.44
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[(1-amino-1-oxopropan-2-yl)amino]-2-[5-methyl-4-[4-(trifluoromethyl)phenoxy]cyclohexa-1,3-dien-1-yl]pyrimidine-4-carboxamide?
The IUPAC name of 6-[(1-amino-1-oxopropan-2-yl)amino]-2-[5-methyl-4-[4-(trifluoromethyl)phenoxy]cyclohexa-1,3-dien-1-yl]pyrimidine-4-carboxamide (CID 123940161) is 6-[(1-amino-1-oxopropan-2-yl)amino]-2-[5-methyl-4-[4-(trifluoromethyl)phenoxy]cyclohexa-1,3-dien-1-yl]pyrimidine-4-carboxamide.
What is the SMILES notation for 6-[(1-amino-1-oxopropan-2-yl)amino]-2-[5-methyl-4-[4-(trifluoromethyl)phenoxy]cyclohexa-1,3-dien-1-yl]pyrimidine-4-carboxamide?
The canonical SMILES for 6-[(1-amino-1-oxopropan-2-yl)amino]-2-[5-methyl-4-[4-(trifluoromethyl)phenoxy]cyclohexa-1,3-dien-1-yl]pyrimidine-4-carboxamide is CC1CC(c2nc(NC(C)C(N)=O)cc(C(N)=O)n2)=CC=C1Oc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 6-[(1-amino-1-oxopropan-2-yl)amino]-2-[5-methyl-4-[4-(trifluoromethyl)phenoxy]cyclohexa-1,3-dien-1-yl]pyrimidine-4-carboxamide?
The InChIKey is WHJNBIWJAZARIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N5O3/c1-11-9-13(3-8-17(11)33-15-6-4-14(5-7-15)22(23,24)25)21-29-16(20(27)32)10-18(30-21)28-12(2)19(26)31/h3-8,10-12H,9H2,1-2H3,(H2,26,31)(H2,27,32)(H,28,29,30).
What are the key properties of 6-[(1-amino-1-oxopropan-2-yl)amino]-2-[5-methyl-4-[4-(trifluoromethyl)phenoxy]cyclohexa-1,3-dien-1-yl]pyrimidine-4-carboxamide?
6-[(1-amino-1-oxopropan-2-yl)amino]-2-[5-methyl-4-[4-(trifluoromethyl)phenoxy]cyclohexa-1,3-dien-1-yl]pyrimidine-4-carboxamide has a molecular weight of 461.44 g/mol, XLogP of 3.27, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1-amino-1-oxopropan-2-yl)amino]-2-[5-methyl-4-[4-(trifluoromethyl)phenoxy]cyclohexa-1,3-dien-1-yl]pyrimidine-4-carboxamide is sourced from PubChem (CID 123940161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).