2-[4-[4-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanol

C21H26N6OS — CID 10251020

IUPAC2-[4-[4-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanol
SMILESCc1nc(C)c(-c2ccnc(Nc3ccc(N4CCN(CCO)CC4)cc3)n2)s1
InChIInChI=1S/C21H26N6OS/c1-15-20(29-16(2)23-15)19-7-8-22-21(25-19)24-17-3-5-18(6-4-17)27-11-9-26(10-12-27)13-14-28/h3-8,28H,9-14H2,1-2H3,(H,22,24,25)
InChIKeyLSMLQSVRCZEVOL-UHFFFAOYSA-N
MW410.55 g/mol
LogP3.07
Rot. Bonds6

About 2-[4-[4-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanol

2-[4-[4-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanol (PubChem CID 10251020) has the molecular formula C21H26N6OS and a molecular weight of 410.55 g/mol. Its IUPAC name is 2-[4-[4-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[4-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanol
PubChem CID10251020
Molecular FormulaC21H26N6OS
Molecular Weight410.55 g/mol
Exact Mass410.19
IUPAC Name2-[4-[4-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanol
SMILESCc1nc(C)c(-c2ccnc(Nc3ccc(N4CCN(CCO)CC4)cc3)n2)s1
InChIInChI=1S/C21H26N6OS/c1-15-20(29-16(2)23-15)19-7-8-22-21(25-19)24-17-3-5-18(6-4-17)27-11-9-26(10-12-27)13-14-28/h3-8,28H,9-14H2,1-2H3,(H,22,24,25)
InChIKeyLSMLQSVRCZEVOL-UHFFFAOYSA-N
XLogP3.07
TPSA77.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.55
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanol?
The IUPAC name of 2-[4-[4-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanol (CID 10251020) is 2-[4-[4-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanol.
What is the SMILES notation for 2-[4-[4-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanol?
The canonical SMILES for 2-[4-[4-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanol is Cc1nc(C)c(-c2ccnc(Nc3ccc(N4CCN(CCO)CC4)cc3)n2)s1.
What is the InChIKey of 2-[4-[4-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanol?
The InChIKey is LSMLQSVRCZEVOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6OS/c1-15-20(29-16(2)23-15)19-7-8-22-21(25-19)24-17-3-5-18(6-4-17)27-11-9-26(10-12-27)13-14-28/h3-8,28H,9-14H2,1-2H3,(H,22,24,25).
What are the key properties of 2-[4-[4-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanol?
2-[4-[4-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanol has a molecular weight of 410.55 g/mol, XLogP of 3.07, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanol is sourced from PubChem (CID 10251020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).