4-N-(3-chloro-5-methyl-4-pyridin-4-ylsulfanylphenyl)-6-phenylpyrimidine-2,4-diamine

C22H18ClN5S — CID 142269165

IUPAC4-N-(3-chloro-5-methyl-4-pyridin-4-ylsulfanylphenyl)-6-phenylpyrimidine-2,4-diamine
SMILESCc1cc(Nc2cc(-c3ccccc3)nc(N)n2)cc(Cl)c1Sc1ccncc1
InChIInChI=1S/C22H18ClN5S/c1-14-11-16(12-18(23)21(14)29-17-7-9-25-10-8-17)26-20-13-19(27-22(24)28-20)15-5-3-2-4-6-15/h2-13H,1H3,(H3,24,26,27,28)
InChIKeyNGDCTINDQVQTGC-UHFFFAOYSA-N
MW419.94 g/mol
LogP5.98
Rot. Bonds5

About 4-N-(3-chloro-5-methyl-4-pyridin-4-ylsulfanylphenyl)-6-phenylpyrimidine-2,4-diamine

4-N-(3-chloro-5-methyl-4-pyridin-4-ylsulfanylphenyl)-6-phenylpyrimidine-2,4-diamine (PubChem CID 142269165) has the molecular formula C22H18ClN5S and a molecular weight of 419.94 g/mol. Its IUPAC name is 4-N-(3-chloro-5-methyl-4-pyridin-4-ylsulfanylphenyl)-6-phenylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(3-chloro-5-methyl-4-pyridin-4-ylsulfanylphenyl)-6-phenylpyrimidine-2,4-diamine
PubChem CID142269165
Molecular FormulaC22H18ClN5S
Molecular Weight419.94 g/mol
Exact Mass419.10
IUPAC Name4-N-(3-chloro-5-methyl-4-pyridin-4-ylsulfanylphenyl)-6-phenylpyrimidine-2,4-diamine
SMILESCc1cc(Nc2cc(-c3ccccc3)nc(N)n2)cc(Cl)c1Sc1ccncc1
InChIInChI=1S/C22H18ClN5S/c1-14-11-16(12-18(23)21(14)29-17-7-9-25-10-8-17)26-20-13-19(27-22(24)28-20)15-5-3-2-4-6-15/h2-13H,1H3,(H3,24,26,27,28)
InChIKeyNGDCTINDQVQTGC-UHFFFAOYSA-N
XLogP5.98
TPSA76.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.94
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-N-[(S)-(3-chlorophenyl)-pyridin-2-ylmethyl]-4-methylsulfonyl-2-N-pyrimidin-2-ylbenzene-1,2-diamine
CID 145704694
N-(3-Chlorophenyl)-4-[3-(1-piperidinyl)phenyl]-2-pyrimidinamine
CID 44453707
N-(3-chlorophenyl)-5H-thiochromeno[4,3-d]pyrimidin-2-amine
CID 59262789
N-benzyl-6-{[(4-chlorophenyl)sulfanyl]methyl}-2-(3-pyridinyl)-4-pyrimidinamine
CID 2767418
4-N-(3-chloro-5-pyrimidin-5-ylphenyl)-6-methylpyrimidine-2,4-diamine
CID 137648601
1-N-[(R)-(3-chlorophenyl)-pyridin-2-ylmethyl]-4-methylsulfonyl-2-N-pyrimidin-2-ylbenzene-1,2-diamine
CID 155559544
5-(3-chlorophenyl)-2-N-(5-thiophen-3-yl-2-pyridinyl)-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 168282172
4-N-(3-chloro-5-fluoro-4-pyridin-4-ylsulfanylphenyl)-6-pyridin-4-ylpyrimidine-2,4-diamine
CID 10238072
4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-6-phenylpyrimidine-2,4-diamine
CID 20819958
6-methyl-4-N-[4-pyridin-4-ylsulfanyl-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 22324282
N-[2-amino-6-(3-aminophenyl)-4-pyrimidinyl]-N-[3-fluoro-4-(4-pyridinylsulfanyl)phenyl]amine
CID 22343607
1-[2-Chloro-5-(trifluoromethyl)phenyl]-3-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]sulfanyl]phenyl]urea
CID 58397076

Frequently Asked Questions

What is the IUPAC name of 4-N-(3-chloro-5-methyl-4-pyridin-4-ylsulfanylphenyl)-6-phenylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-(3-chloro-5-methyl-4-pyridin-4-ylsulfanylphenyl)-6-phenylpyrimidine-2,4-diamine (CID 142269165) is 4-N-(3-chloro-5-methyl-4-pyridin-4-ylsulfanylphenyl)-6-phenylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(3-chloro-5-methyl-4-pyridin-4-ylsulfanylphenyl)-6-phenylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(3-chloro-5-methyl-4-pyridin-4-ylsulfanylphenyl)-6-phenylpyrimidine-2,4-diamine is Cc1cc(Nc2cc(-c3ccccc3)nc(N)n2)cc(Cl)c1Sc1ccncc1.
What is the InChIKey of 4-N-(3-chloro-5-methyl-4-pyridin-4-ylsulfanylphenyl)-6-phenylpyrimidine-2,4-diamine?
The InChIKey is NGDCTINDQVQTGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN5S/c1-14-11-16(12-18(23)21(14)29-17-7-9-25-10-8-17)26-20-13-19(27-22(24)28-20)15-5-3-2-4-6-15/h2-13H,1H3,(H3,24,26,27,28).
What are the key properties of 4-N-(3-chloro-5-methyl-4-pyridin-4-ylsulfanylphenyl)-6-phenylpyrimidine-2,4-diamine?
4-N-(3-chloro-5-methyl-4-pyridin-4-ylsulfanylphenyl)-6-phenylpyrimidine-2,4-diamine has a molecular weight of 419.94 g/mol, XLogP of 5.98, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-chloro-5-methyl-4-pyridin-4-ylsulfanylphenyl)-6-phenylpyrimidine-2,4-diamine is sourced from PubChem (CID 142269165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).