[4-(2-chloro-4-fluorophenyl)-5-(1-methylpyrazol-3-yl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methanol

C18H15ClFN5OS — CID 137125998

IUPAC[4-(2-chloro-4-fluorophenyl)-5-(1-methylpyrazol-3-yl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methanol
SMILESCn1ccc(C2=C(CO)NC(c3nccs3)=NC2c2ccc(F)cc2Cl)n1
InChIInChI=1S/C18H15ClFN5OS/c1-25-6-4-13(24-25)15-14(9-26)22-17(18-21-5-7-27-18)23-16(15)11-3-2-10(20)8-12(11)19/h2-8,16,26H,9H2,1H3,(H,22,23)
InChIKeyBDIOSKWXPNSLCI-UHFFFAOYSA-N
MW403.87 g/mol
LogP3.16
Rot. Bonds4

About [4-(2-chloro-4-fluorophenyl)-5-(1-methylpyrazol-3-yl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methanol

[4-(2-chloro-4-fluorophenyl)-5-(1-methylpyrazol-3-yl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methanol (PubChem CID 137125998) has the molecular formula C18H15ClFN5OS and a molecular weight of 403.87 g/mol. Its IUPAC name is [4-(2-chloro-4-fluorophenyl)-5-(1-methylpyrazol-3-yl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methanol.

Molecular Properties

Compound Name[4-(2-chloro-4-fluorophenyl)-5-(1-methylpyrazol-3-yl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methanol
PubChem CID137125998
Molecular FormulaC18H15ClFN5OS
Molecular Weight403.87 g/mol
Exact Mass403.07
IUPAC Name[4-(2-chloro-4-fluorophenyl)-5-(1-methylpyrazol-3-yl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methanol
SMILESCn1ccc(C2=C(CO)NC(c3nccs3)=NC2c2ccc(F)cc2Cl)n1
InChIInChI=1S/C18H15ClFN5OS/c1-25-6-4-13(24-25)15-14(9-26)22-17(18-21-5-7-27-18)23-16(15)11-3-2-10(20)8-12(11)19/h2-8,16,26H,9H2,1H3,(H,22,23)
InChIKeyBDIOSKWXPNSLCI-UHFFFAOYSA-N
XLogP3.16
TPSA75.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.87
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[1-(2-chlorophenyl)ethenyl]-2-[3-(2-fluorophenyl)-1-methylpyrazol-5-yl]-1,3-thiazol-5-amine
CID 68079172
methyl (2Z)-2-[4-(2-chloro-4-fluorophenyl)-5-(1-methylpyrazol-3-yl)-2-(1,3-thiazol-2-yl)-4,5-dihydro-1H-pyrimidin-6-ylidene]acetate
CID 124195821
2-[(3R)-3-(2-chloro-4-fluorophenyl)-6-methyl-4-(1-methylpyrazol-3-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-1-yl]-1,3-thiazole
CID 132218988
N-[(3R)-3-(2-chloro-4-fluorophenyl)-4-(1-methylpyrazol-3-yl)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]cyclopropanesulfonamide
CID 132218989
N-[(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-(1-methylpyrazol-3-yl)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]cyclopropanesulfonamide
CID 132218990
N-[(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-(1-methylpyrazol-3-yl)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]methanesulfonamide
CID 132218993
N-[(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-(1-methylpyrazol-3-yl)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]ethanesulfonamide
CID 132218994
N-[(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-(1-methylpyrazol-3-yl)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]propane-2-sulfonamide
CID 132218995
N-[(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-(1-methylpyrazol-3-yl)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-1-phenylmethanesulfonamide
CID 132218996
N-[(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-(1-methylpyrazol-3-yl)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-1-methylcyclopropane-1-sulfonamide
CID 132218997
N-[(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-(1-methylpyrazol-3-yl)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]cyclohexanesulfonamide
CID 132218998
N-[(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-(1-methylpyrazol-3-yl)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]cyclobutanesulfonamide
CID 132219001

Frequently Asked Questions

What is the IUPAC name of [4-(2-chloro-4-fluorophenyl)-5-(1-methylpyrazol-3-yl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methanol?
The IUPAC name of [4-(2-chloro-4-fluorophenyl)-5-(1-methylpyrazol-3-yl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methanol (CID 137125998) is [4-(2-chloro-4-fluorophenyl)-5-(1-methylpyrazol-3-yl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methanol.
What is the SMILES notation for [4-(2-chloro-4-fluorophenyl)-5-(1-methylpyrazol-3-yl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methanol?
The canonical SMILES for [4-(2-chloro-4-fluorophenyl)-5-(1-methylpyrazol-3-yl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methanol is Cn1ccc(C2=C(CO)NC(c3nccs3)=NC2c2ccc(F)cc2Cl)n1.
What is the InChIKey of [4-(2-chloro-4-fluorophenyl)-5-(1-methylpyrazol-3-yl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methanol?
The InChIKey is BDIOSKWXPNSLCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClFN5OS/c1-25-6-4-13(24-25)15-14(9-26)22-17(18-21-5-7-27-18)23-16(15)11-3-2-10(20)8-12(11)19/h2-8,16,26H,9H2,1H3,(H,22,23).
What are the key properties of [4-(2-chloro-4-fluorophenyl)-5-(1-methylpyrazol-3-yl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methanol?
[4-(2-chloro-4-fluorophenyl)-5-(1-methylpyrazol-3-yl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methanol has a molecular weight of 403.87 g/mol, XLogP of 3.16, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-chloro-4-fluorophenyl)-5-(1-methylpyrazol-3-yl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methanol is sourced from PubChem (CID 137125998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).