5-chloro-N-(4-methylpyrimidin-2-yl)-4-(1H-pyrazol-4-yl)-1,3-thiazol-2-amine;4-(1H-pyrazol-4-yl)-N-pyrimidin-2-yl-5-(trifluoromethyl)-1,3-thiazol-2-amine

C22H16ClF3N12S2 — CID 87098192

IUPAC5-chloro-N-(4-methylpyrimidin-2-yl)-4-(1H-pyrazol-4-yl)-1,3-thiazol-2-amine;4-(1H-pyrazol-4-yl)-N-pyrimidin-2-yl-5-(trifluoromethyl)-1,3-thiazol-2-amine
SMILESCc1ccnc(Nc2nc(-c3cn[nH]c3)c(Cl)s2)n1.FC(F)(F)c1sc(Nc2ncccn2)nc1-c1cn[nH]c1
InChIInChI=1S/C11H9ClN6S.C11H7F3N6S/c1-6-2-3-13-10(16-6)18-11-17-8(9(12)19-11)7-4-14-15-5-7;12-11(13,14)8-7(6-4-17-18-5-6)19-10(21-8)20-9-15-2-1-3-16-9/h2-5H,1H3,(H,14,15)(H,13,16,17,18);1-5H,(H,17,18)(H,15,16,19,20)
InChIKeyNFMPMHWCCFNYLL-UHFFFAOYSA-N
MW605.04 g/mol
LogP6.11
Rot. Bonds6

About 5-chloro-N-(4-methylpyrimidin-2-yl)-4-(1H-pyrazol-4-yl)-1,3-thiazol-2-amine;4-(1H-pyrazol-4-yl)-N-pyrimidin-2-yl-5-(trifluoromethyl)-1,3-thiazol-2-amine

5-chloro-N-(4-methylpyrimidin-2-yl)-4-(1H-pyrazol-4-yl)-1,3-thiazol-2-amine;4-(1H-pyrazol-4-yl)-N-pyrimidin-2-yl-5-(trifluoromethyl)-1,3-thiazol-2-amine (PubChem CID 87098192) has the molecular formula C22H16ClF3N12S2 and a molecular weight of 605.04 g/mol. Its IUPAC name is 5-chloro-N-(4-methylpyrimidin-2-yl)-4-(1H-pyrazol-4-yl)-1,3-thiazol-2-amine;4-(1H-pyrazol-4-yl)-N-pyrimidin-2-yl-5-(trifluoromethyl)-1,3-thiazol-2-amine.

Molecular Properties

Compound Name5-chloro-N-(4-methylpyrimidin-2-yl)-4-(1H-pyrazol-4-yl)-1,3-thiazol-2-amine;4-(1H-pyrazol-4-yl)-N-pyrimidin-2-yl-5-(trifluoromethyl)-1,3-thiazol-2-amine
PubChem CID87098192
Molecular FormulaC22H16ClF3N12S2
Molecular Weight605.04 g/mol
Exact Mass604.07
IUPAC Name5-chloro-N-(4-methylpyrimidin-2-yl)-4-(1H-pyrazol-4-yl)-1,3-thiazol-2-amine;4-(1H-pyrazol-4-yl)-N-pyrimidin-2-yl-5-(trifluoromethyl)-1,3-thiazol-2-amine
SMILESCc1ccnc(Nc2nc(-c3cn[nH]c3)c(Cl)s2)n1.FC(F)(F)c1sc(Nc2ncccn2)nc1-c1cn[nH]c1
InChIInChI=1S/C11H9ClN6S.C11H7F3N6S/c1-6-2-3-13-10(16-6)18-11-17-8(9(12)19-11)7-4-14-15-5-7;12-11(13,14)8-7(6-4-17-18-5-6)19-10(21-8)20-9-15-2-1-3-16-9/h2-5H,1H3,(H,14,15)(H,13,16,17,18);1-5H,(H,17,18)(H,15,16,19,20)
InChIKeyNFMPMHWCCFNYLL-UHFFFAOYSA-N
XLogP6.11
TPSA158.76 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500605.04
LogP ≤ 56.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(4-methylpyrimidin-2-yl)-4-(1H-pyrazol-4-yl)-1,3-thiazol-2-amine;4-(1H-pyrazol-4-yl)-N-pyrimidin-2-yl-5-(trifluoromethyl)-1,3-thiazol-2-amine?
The IUPAC name of 5-chloro-N-(4-methylpyrimidin-2-yl)-4-(1H-pyrazol-4-yl)-1,3-thiazol-2-amine;4-(1H-pyrazol-4-yl)-N-pyrimidin-2-yl-5-(trifluoromethyl)-1,3-thiazol-2-amine (CID 87098192) is 5-chloro-N-(4-methylpyrimidin-2-yl)-4-(1H-pyrazol-4-yl)-1,3-thiazol-2-amine;4-(1H-pyrazol-4-yl)-N-pyrimidin-2-yl-5-(trifluoromethyl)-1,3-thiazol-2-amine.
What is the SMILES notation for 5-chloro-N-(4-methylpyrimidin-2-yl)-4-(1H-pyrazol-4-yl)-1,3-thiazol-2-amine;4-(1H-pyrazol-4-yl)-N-pyrimidin-2-yl-5-(trifluoromethyl)-1,3-thiazol-2-amine?
The canonical SMILES for 5-chloro-N-(4-methylpyrimidin-2-yl)-4-(1H-pyrazol-4-yl)-1,3-thiazol-2-amine;4-(1H-pyrazol-4-yl)-N-pyrimidin-2-yl-5-(trifluoromethyl)-1,3-thiazol-2-amine is Cc1ccnc(Nc2nc(-c3cn[nH]c3)c(Cl)s2)n1.FC(F)(F)c1sc(Nc2ncccn2)nc1-c1cn[nH]c1.
What is the InChIKey of 5-chloro-N-(4-methylpyrimidin-2-yl)-4-(1H-pyrazol-4-yl)-1,3-thiazol-2-amine;4-(1H-pyrazol-4-yl)-N-pyrimidin-2-yl-5-(trifluoromethyl)-1,3-thiazol-2-amine?
The InChIKey is NFMPMHWCCFNYLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN6S.C11H7F3N6S/c1-6-2-3-13-10(16-6)18-11-17-8(9(12)19-11)7-4-14-15-5-7;12-11(13,14)8-7(6-4-17-18-5-6)19-10(21-8)20-9-15-2-1-3-16-9/h2-5H,1H3,(H,14,15)(H,13,16,17,18);1-5H,(H,17,18)(H,15,16,19,20).
What are the key properties of 5-chloro-N-(4-methylpyrimidin-2-yl)-4-(1H-pyrazol-4-yl)-1,3-thiazol-2-amine;4-(1H-pyrazol-4-yl)-N-pyrimidin-2-yl-5-(trifluoromethyl)-1,3-thiazol-2-amine?
5-chloro-N-(4-methylpyrimidin-2-yl)-4-(1H-pyrazol-4-yl)-1,3-thiazol-2-amine;4-(1H-pyrazol-4-yl)-N-pyrimidin-2-yl-5-(trifluoromethyl)-1,3-thiazol-2-amine has a molecular weight of 605.04 g/mol, XLogP of 6.11, 6 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(4-methylpyrimidin-2-yl)-4-(1H-pyrazol-4-yl)-1,3-thiazol-2-amine;4-(1H-pyrazol-4-yl)-N-pyrimidin-2-yl-5-(trifluoromethyl)-1,3-thiazol-2-amine is sourced from PubChem (CID 87098192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).