2-propan-2-yl-6-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine

C22H22F3N3S — CID 24915691

IUPAC2-propan-2-yl-6-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
SMILESCC(C)c1ncc2c(n1)CCN(Cc1ccc(-c3ccc(C(F)(F)F)cc3)s1)C2
InChIInChI=1S/C22H22F3N3S/c1-14(2)21-26-11-16-12-28(10-9-19(16)27-21)13-18-7-8-20(29-18)15-3-5-17(6-4-15)22(23,24)25/h3-8,11,14H,9-10,12-13H2,1-2H3
InChIKeyVDSULCIPJYLGFB-UHFFFAOYSA-N
MW417.50 g/mol
LogP5.91
Rot. Bonds4

About 2-propan-2-yl-6-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine

2-propan-2-yl-6-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (PubChem CID 24915691) has the molecular formula C22H22F3N3S and a molecular weight of 417.50 g/mol. Its IUPAC name is 2-propan-2-yl-6-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine.

Molecular Properties

Compound Name2-propan-2-yl-6-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
PubChem CID24915691
Molecular FormulaC22H22F3N3S
Molecular Weight417.50 g/mol
Exact Mass417.15
IUPAC Name2-propan-2-yl-6-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
SMILESCC(C)c1ncc2c(n1)CCN(Cc1ccc(-c3ccc(C(F)(F)F)cc3)s1)C2
InChIInChI=1S/C22H22F3N3S/c1-14(2)21-26-11-16-12-28(10-9-19(16)27-21)13-18-7-8-20(29-18)15-3-5-17(6-4-15)22(23,24)25/h3-8,11,14H,9-10,12-13H2,1-2H3
InChIKeyVDSULCIPJYLGFB-UHFFFAOYSA-N
XLogP5.91
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.50
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-[(5-phenylthiophen-2-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24911338
2-pyridin-4-yl-6-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24915697
2-thiophen-2-yl-6-[[5-[3-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24915688
6-[(2,6-difluorophenyl)methyl]-2-propan-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24928924
2-cyclopropyl-6-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24915578
7-[(5-phenylthiophen-2-yl)methyl]-2-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
CID 24931162
6-[(2,6-dimethylphenyl)methyl]-2-propan-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24928987
6-[[5-(4-chlorophenyl)thiophen-2-yl]methyl]-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24911725
6-[(5-ethylthiophen-2-yl)methyl]-2-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24910044
2-amino-6-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135947045
6-[[5-(4-methoxyphenyl)thiophen-2-yl]methyl]-2-pyrimidin-5-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24911062
6-[[5-(4-chlorophenyl)thiophen-2-yl]methyl]-2-thiophen-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24911740

Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yl-6-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The IUPAC name of 2-propan-2-yl-6-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (CID 24915691) is 2-propan-2-yl-6-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine.
What is the SMILES notation for 2-propan-2-yl-6-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The canonical SMILES for 2-propan-2-yl-6-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is CC(C)c1ncc2c(n1)CCN(Cc1ccc(-c3ccc(C(F)(F)F)cc3)s1)C2.
What is the InChIKey of 2-propan-2-yl-6-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The InChIKey is VDSULCIPJYLGFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3S/c1-14(2)21-26-11-16-12-28(10-9-19(16)27-21)13-18-7-8-20(29-18)15-3-5-17(6-4-15)22(23,24)25/h3-8,11,14H,9-10,12-13H2,1-2H3.
What are the key properties of 2-propan-2-yl-6-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
2-propan-2-yl-6-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine has a molecular weight of 417.50 g/mol, XLogP of 5.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yl-6-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is sourced from PubChem (CID 24915691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).