3-[[4-(2-chlorophenyl)-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]propan-1-ol

C19H22ClN5OS — CID 58688397

IUPAC3-[[4-(2-chlorophenyl)-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]propan-1-ol
SMILESCC(C)Nc1ncc(-c2cc(-c3ccccc3Cl)nc(NCCCO)n2)s1
InChIInChI=1S/C19H22ClN5OS/c1-12(2)23-19-22-11-17(27-19)16-10-15(13-6-3-4-7-14(13)20)24-18(25-16)21-8-5-9-26/h3-4,6-7,10-12,26H,5,8-9H2,1-2H3,(H,22,23)(H,21,24,25)
InChIKeyKWDSXHAYHDMDAR-UHFFFAOYSA-N
MW403.94 g/mol
LogP4.54
Rot. Bonds8

About 3-[[4-(2-chlorophenyl)-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]propan-1-ol

3-[[4-(2-chlorophenyl)-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]propan-1-ol (PubChem CID 58688397) has the molecular formula C19H22ClN5OS and a molecular weight of 403.94 g/mol. Its IUPAC name is 3-[[4-(2-chlorophenyl)-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]propan-1-ol.

Molecular Properties

Compound Name3-[[4-(2-chlorophenyl)-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]propan-1-ol
PubChem CID58688397
Molecular FormulaC19H22ClN5OS
Molecular Weight403.94 g/mol
Exact Mass403.12
IUPAC Name3-[[4-(2-chlorophenyl)-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]propan-1-ol
SMILESCC(C)Nc1ncc(-c2cc(-c3ccccc3Cl)nc(NCCCO)n2)s1
InChIInChI=1S/C19H22ClN5OS/c1-12(2)23-19-22-11-17(27-19)16-10-15(13-6-3-4-7-14(13)20)24-18(25-16)21-8-5-9-26/h3-4,6-7,10-12,26H,5,8-9H2,1-2H3,(H,22,23)(H,21,24,25)
InChIKeyKWDSXHAYHDMDAR-UHFFFAOYSA-N
XLogP4.54
TPSA82.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.94
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2-chlorophenyl)-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]propan-1-ol?
The IUPAC name of 3-[[4-(2-chlorophenyl)-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]propan-1-ol (CID 58688397) is 3-[[4-(2-chlorophenyl)-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]propan-1-ol.
What is the SMILES notation for 3-[[4-(2-chlorophenyl)-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]propan-1-ol?
The canonical SMILES for 3-[[4-(2-chlorophenyl)-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]propan-1-ol is CC(C)Nc1ncc(-c2cc(-c3ccccc3Cl)nc(NCCCO)n2)s1.
What is the InChIKey of 3-[[4-(2-chlorophenyl)-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]propan-1-ol?
The InChIKey is KWDSXHAYHDMDAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN5OS/c1-12(2)23-19-22-11-17(27-19)16-10-15(13-6-3-4-7-14(13)20)24-18(25-16)21-8-5-9-26/h3-4,6-7,10-12,26H,5,8-9H2,1-2H3,(H,22,23)(H,21,24,25).
What are the key properties of 3-[[4-(2-chlorophenyl)-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]propan-1-ol?
3-[[4-(2-chlorophenyl)-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]propan-1-ol has a molecular weight of 403.94 g/mol, XLogP of 4.54, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2-chlorophenyl)-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]propan-1-ol is sourced from PubChem (CID 58688397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).