5-[2-(3-chloroanilino)pyrimidin-4-yl]-4-cyclopropyl-N-(1-methoxypropan-2-yl)-1,3-thiazol-2-amine

C20H22ClN5OS — CID 87364956

IUPAC5-[2-(3-chloroanilino)pyrimidin-4-yl]-4-cyclopropyl-N-(1-methoxypropan-2-yl)-1,3-thiazol-2-amine
SMILESCOCC(C)Nc1nc(C2CC2)c(-c2ccnc(Nc3cccc(Cl)c3)n2)s1
InChIInChI=1S/C20H22ClN5OS/c1-12(11-27-2)23-20-26-17(13-6-7-13)18(28-20)16-8-9-22-19(25-16)24-15-5-3-4-14(21)10-15/h3-5,8-10,12-13H,6-7,11H2,1-2H3,(H,23,26)(H,22,24,25)
InChIKeySGTXZNIKAGCYDB-UHFFFAOYSA-N
MW415.95 g/mol
LogP5.32
Rot. Bonds8

About 5-[2-(3-chloroanilino)pyrimidin-4-yl]-4-cyclopropyl-N-(1-methoxypropan-2-yl)-1,3-thiazol-2-amine

5-[2-(3-chloroanilino)pyrimidin-4-yl]-4-cyclopropyl-N-(1-methoxypropan-2-yl)-1,3-thiazol-2-amine (PubChem CID 87364956) has the molecular formula C20H22ClN5OS and a molecular weight of 415.95 g/mol. Its IUPAC name is 5-[2-(3-chloroanilino)pyrimidin-4-yl]-4-cyclopropyl-N-(1-methoxypropan-2-yl)-1,3-thiazol-2-amine.

Molecular Properties

Compound Name5-[2-(3-chloroanilino)pyrimidin-4-yl]-4-cyclopropyl-N-(1-methoxypropan-2-yl)-1,3-thiazol-2-amine
PubChem CID87364956
Molecular FormulaC20H22ClN5OS
Molecular Weight415.95 g/mol
Exact Mass415.12
IUPAC Name5-[2-(3-chloroanilino)pyrimidin-4-yl]-4-cyclopropyl-N-(1-methoxypropan-2-yl)-1,3-thiazol-2-amine
SMILESCOCC(C)Nc1nc(C2CC2)c(-c2ccnc(Nc3cccc(Cl)c3)n2)s1
InChIInChI=1S/C20H22ClN5OS/c1-12(11-27-2)23-20-26-17(13-6-7-13)18(28-20)16-8-9-22-19(25-16)24-15-5-3-4-14(21)10-15/h3-5,8-10,12-13H,6-7,11H2,1-2H3,(H,23,26)(H,22,24,25)
InChIKeySGTXZNIKAGCYDB-UHFFFAOYSA-N
XLogP5.32
TPSA71.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.95
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(3-chloroanilino)pyrimidin-4-yl]-4-cyclopropyl-N-(1-methoxypropan-2-yl)-1,3-thiazol-2-amine?
The IUPAC name of 5-[2-(3-chloroanilino)pyrimidin-4-yl]-4-cyclopropyl-N-(1-methoxypropan-2-yl)-1,3-thiazol-2-amine (CID 87364956) is 5-[2-(3-chloroanilino)pyrimidin-4-yl]-4-cyclopropyl-N-(1-methoxypropan-2-yl)-1,3-thiazol-2-amine.
What is the SMILES notation for 5-[2-(3-chloroanilino)pyrimidin-4-yl]-4-cyclopropyl-N-(1-methoxypropan-2-yl)-1,3-thiazol-2-amine?
The canonical SMILES for 5-[2-(3-chloroanilino)pyrimidin-4-yl]-4-cyclopropyl-N-(1-methoxypropan-2-yl)-1,3-thiazol-2-amine is COCC(C)Nc1nc(C2CC2)c(-c2ccnc(Nc3cccc(Cl)c3)n2)s1.
What is the InChIKey of 5-[2-(3-chloroanilino)pyrimidin-4-yl]-4-cyclopropyl-N-(1-methoxypropan-2-yl)-1,3-thiazol-2-amine?
The InChIKey is SGTXZNIKAGCYDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN5OS/c1-12(11-27-2)23-20-26-17(13-6-7-13)18(28-20)16-8-9-22-19(25-16)24-15-5-3-4-14(21)10-15/h3-5,8-10,12-13H,6-7,11H2,1-2H3,(H,23,26)(H,22,24,25).
What are the key properties of 5-[2-(3-chloroanilino)pyrimidin-4-yl]-4-cyclopropyl-N-(1-methoxypropan-2-yl)-1,3-thiazol-2-amine?
5-[2-(3-chloroanilino)pyrimidin-4-yl]-4-cyclopropyl-N-(1-methoxypropan-2-yl)-1,3-thiazol-2-amine has a molecular weight of 415.95 g/mol, XLogP of 5.32, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3-chloroanilino)pyrimidin-4-yl]-4-cyclopropyl-N-(1-methoxypropan-2-yl)-1,3-thiazol-2-amine is sourced from PubChem (CID 87364956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).