3-(4-chlorophenyl)-3-[methyl-(4-thiophen-2-ylpyrimidin-2-yl)amino]propan-1-ol

C18H18ClN3OS — CID 90801597

IUPAC3-(4-chlorophenyl)-3-[methyl-(4-thiophen-2-ylpyrimidin-2-yl)amino]propan-1-ol
SMILESCN(c1nccc(-c2cccs2)n1)C(CCO)c1ccc(Cl)cc1
InChIInChI=1S/C18H18ClN3OS/c1-22(16(9-11-23)13-4-6-14(19)7-5-13)18-20-10-8-15(21-18)17-3-2-12-24-17/h2-8,10,12,16,23H,9,11H2,1H3
InChIKeyLWLVNHGJTLMEHR-UHFFFAOYSA-N
MW359.88 g/mol
LogP4.42
Rot. Bonds6

About 3-(4-chlorophenyl)-3-[methyl-(4-thiophen-2-ylpyrimidin-2-yl)amino]propan-1-ol

3-(4-chlorophenyl)-3-[methyl-(4-thiophen-2-ylpyrimidin-2-yl)amino]propan-1-ol (PubChem CID 90801597) has the molecular formula C18H18ClN3OS and a molecular weight of 359.88 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-3-[methyl-(4-thiophen-2-ylpyrimidin-2-yl)amino]propan-1-ol.

Molecular Properties

Compound Name3-(4-chlorophenyl)-3-[methyl-(4-thiophen-2-ylpyrimidin-2-yl)amino]propan-1-ol
PubChem CID90801597
Molecular FormulaC18H18ClN3OS
Molecular Weight359.88 g/mol
Exact Mass359.09
IUPAC Name3-(4-chlorophenyl)-3-[methyl-(4-thiophen-2-ylpyrimidin-2-yl)amino]propan-1-ol
SMILESCN(c1nccc(-c2cccs2)n1)C(CCO)c1ccc(Cl)cc1
InChIInChI=1S/C18H18ClN3OS/c1-22(16(9-11-23)13-4-6-14(19)7-5-13)18-20-10-8-15(21-18)17-3-2-12-24-17/h2-8,10,12,16,23H,9,11H2,1H3
InChIKeyLWLVNHGJTLMEHR-UHFFFAOYSA-N
XLogP4.42
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.88
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-chloro-N-(4-(2-(dimethylamino)ethyl)phenyl)-4-(thiophen-2-yl)pyrimidin-2-amine
CID 44431450
2-[1-[6-(4-Chlorophenyl)-2-methylthieno[3,2-d]pyrimidin-4-yl]piperidin-2-yl]ethanol
CID 172442156
2-(2-(4-Fluoro-benzyl)-5-(5-chloro-2-(methylthio)pyrimidin-4-yl)thiophen-3-yl)ethanol
CID 60204463
4-(2,5-Dichloro-3-thienyl)-2-pyrimidinyl 2-methylbenzyl sulfide
CID 3717249
4-(2,5-Dichloro-3-thienyl)-2-pyrimidinyl 4-methylbenzyl sulfide
CID 3717250
4-Chlorobenzyl 4-(2,5-dichloro-3-thienyl)-2-pyrimidinyl sulfide
CID 3797287
N-[(2,4-dichlorophenyl)methoxy]-N'-(4-thiophen-2-ylpyrimidin-2-yl)methanimidamide
CID 16413152
2-[4-{[2-(4-Chlorophenyl)-5-pyrimidinyl]methyl}-1-(3-thienylmethyl)-2-piperazinyl]ethanol
CID 45238266
[1-({[4-(4-Chlorophenyl)-2-pyrimidinyl]sulfanyl}methyl)cyclobutyl]methanol
CID 11151377
(4-Chlorophenyl)-[5-[2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]thiophen-2-yl]methanol
CID 11487913
N-[1-(4-chlorophenyl)-3-hydroxypropyl]-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide
CID 11689915
3-[[4-(2-Chlorophenyl)-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]propan-1-ol
CID 58688397

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-3-[methyl-(4-thiophen-2-ylpyrimidin-2-yl)amino]propan-1-ol?
The IUPAC name of 3-(4-chlorophenyl)-3-[methyl-(4-thiophen-2-ylpyrimidin-2-yl)amino]propan-1-ol (CID 90801597) is 3-(4-chlorophenyl)-3-[methyl-(4-thiophen-2-ylpyrimidin-2-yl)amino]propan-1-ol.
What is the SMILES notation for 3-(4-chlorophenyl)-3-[methyl-(4-thiophen-2-ylpyrimidin-2-yl)amino]propan-1-ol?
The canonical SMILES for 3-(4-chlorophenyl)-3-[methyl-(4-thiophen-2-ylpyrimidin-2-yl)amino]propan-1-ol is CN(c1nccc(-c2cccs2)n1)C(CCO)c1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-3-[methyl-(4-thiophen-2-ylpyrimidin-2-yl)amino]propan-1-ol?
The InChIKey is LWLVNHGJTLMEHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3OS/c1-22(16(9-11-23)13-4-6-14(19)7-5-13)18-20-10-8-15(21-18)17-3-2-12-24-17/h2-8,10,12,16,23H,9,11H2,1H3.
What are the key properties of 3-(4-chlorophenyl)-3-[methyl-(4-thiophen-2-ylpyrimidin-2-yl)amino]propan-1-ol?
3-(4-chlorophenyl)-3-[methyl-(4-thiophen-2-ylpyrimidin-2-yl)amino]propan-1-ol has a molecular weight of 359.88 g/mol, XLogP of 4.42, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-3-[methyl-(4-thiophen-2-ylpyrimidin-2-yl)amino]propan-1-ol is sourced from PubChem (CID 90801597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).