2-(3-chlorophenyl)-N-[4-(tetrazolidin-5-ylmethyl)phenyl]-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-amine

C21H22ClN7S — CID 165414768

IUPAC2-(3-chlorophenyl)-N-[4-(tetrazolidin-5-ylmethyl)phenyl]-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-amine
SMILESClc1cccc(-c2nc3c(c(Nc4ccc(CC5NNNN5)cc4)n2)SCCC3)c1
InChIInChI=1S/C21H22ClN7S/c22-15-4-1-3-14(12-15)20-24-17-5-2-10-30-19(17)21(25-20)23-16-8-6-13(7-9-16)11-18-26-28-29-27-18/h1,3-4,6-9,12,18,26-29H,2,5,10-11H2,(H,23,24,25)
InChIKeyCHILFBRGMLYQFS-UHFFFAOYSA-N
MW439.98 g/mol
LogP3.56
Rot. Bonds5

About 2-(3-chlorophenyl)-N-[4-(tetrazolidin-5-ylmethyl)phenyl]-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-amine

2-(3-chlorophenyl)-N-[4-(tetrazolidin-5-ylmethyl)phenyl]-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-amine (PubChem CID 165414768) has the molecular formula C21H22ClN7S and a molecular weight of 439.98 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-N-[4-(tetrazolidin-5-ylmethyl)phenyl]-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-(3-chlorophenyl)-N-[4-(tetrazolidin-5-ylmethyl)phenyl]-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-amine
PubChem CID165414768
Molecular FormulaC21H22ClN7S
Molecular Weight439.98 g/mol
Exact Mass439.13
IUPAC Name2-(3-chlorophenyl)-N-[4-(tetrazolidin-5-ylmethyl)phenyl]-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-amine
SMILESClc1cccc(-c2nc3c(c(Nc4ccc(CC5NNNN5)cc4)n2)SCCC3)c1
InChIInChI=1S/C21H22ClN7S/c22-15-4-1-3-14(12-15)20-24-17-5-2-10-30-19(17)21(25-20)23-16-8-6-13(7-9-16)11-18-26-28-29-27-18/h1,3-4,6-9,12,18,26-29H,2,5,10-11H2,(H,23,24,25)
InChIKeyCHILFBRGMLYQFS-UHFFFAOYSA-N
XLogP3.56
TPSA85.93 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.98
LogP ≤ 53.56
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Related Compounds

[2-[4-[[2-(3-chlorophenyl)-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]phenyl]-3-oxopropyl]cyanamide
CID 156544056
2-[4-[[2-(3-chlorophenyl)-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]methyl]phenyl]ethanol
CID 146857274
2-[4-[(2-chloro-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]phenyl]ethanol
CID 178120913
2-[4-[[2-(3-chlorophenyl)-5-oxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]phenyl]acetic acid
CID 156543992
methyl 2-[4-[(2-chloro-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]phenyl]acetate
CID 178120921
2-[4-[[2-(3-chlorophenyl)-5,5-dioxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]phenyl]-N-propylacetamide
CID 90338684
2-(3-chlorophenyl)-N-ethyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine
CID 63486503
2-[[2-(3-chlorophenyl)-5,6,7,8-tetrahydroquinazolin-4-yl]amino]ethanol
CID 133349066
2-(3-chlorophenyl)-N-cyclopentyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine
CID 15886985
2-(3-aminophenyl)-N-(1H-indazol-5-yl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
CID 89112562
2-[4-[[2-(3-chlorophenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]methyl]phenyl]acetamide
CID 158080417
2-(3-chlorophenyl)-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-5,6,7,8-tetrahydroquinazolin-4-amine
CID 166205511

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-N-[4-(tetrazolidin-5-ylmethyl)phenyl]-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-amine?
The IUPAC name of 2-(3-chlorophenyl)-N-[4-(tetrazolidin-5-ylmethyl)phenyl]-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-amine (CID 165414768) is 2-(3-chlorophenyl)-N-[4-(tetrazolidin-5-ylmethyl)phenyl]-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for 2-(3-chlorophenyl)-N-[4-(tetrazolidin-5-ylmethyl)phenyl]-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-amine?
The canonical SMILES for 2-(3-chlorophenyl)-N-[4-(tetrazolidin-5-ylmethyl)phenyl]-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-amine is Clc1cccc(-c2nc3c(c(Nc4ccc(CC5NNNN5)cc4)n2)SCCC3)c1.
What is the InChIKey of 2-(3-chlorophenyl)-N-[4-(tetrazolidin-5-ylmethyl)phenyl]-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-amine?
The InChIKey is CHILFBRGMLYQFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN7S/c22-15-4-1-3-14(12-15)20-24-17-5-2-10-30-19(17)21(25-20)23-16-8-6-13(7-9-16)11-18-26-28-29-27-18/h1,3-4,6-9,12,18,26-29H,2,5,10-11H2,(H,23,24,25).
What are the key properties of 2-(3-chlorophenyl)-N-[4-(tetrazolidin-5-ylmethyl)phenyl]-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-amine?
2-(3-chlorophenyl)-N-[4-(tetrazolidin-5-ylmethyl)phenyl]-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-amine has a molecular weight of 439.98 g/mol, XLogP of 3.56, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-N-[4-(tetrazolidin-5-ylmethyl)phenyl]-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 165414768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).