N-[4-[4-(2-amino-2,4-dimethylpentoxy)-3-methylphenyl]pyrimidin-2-yl]-1,3-thiazol-2-amine

C21H27N5OS — CID 135284552

IUPACN-[4-[4-(2-amino-2,4-dimethylpentoxy)-3-methylphenyl]pyrimidin-2-yl]-1,3-thiazol-2-amine
SMILESCc1cc(-c2ccnc(Nc3nccs3)n2)ccc1OCC(C)(N)CC(C)C
InChIInChI=1S/C21H27N5OS/c1-14(2)12-21(4,22)13-27-18-6-5-16(11-15(18)3)17-7-8-23-19(25-17)26-20-24-9-10-28-20/h5-11,14H,12-13,22H2,1-4H3,(H,23,24,25,26)
InChIKeySXZOEFCKDPXDBV-UHFFFAOYSA-N
MW397.55 g/mol
LogP4.79
Rot. Bonds8

About N-[4-[4-(2-amino-2,4-dimethylpentoxy)-3-methylphenyl]pyrimidin-2-yl]-1,3-thiazol-2-amine

N-[4-[4-(2-amino-2,4-dimethylpentoxy)-3-methylphenyl]pyrimidin-2-yl]-1,3-thiazol-2-amine (PubChem CID 135284552) has the molecular formula C21H27N5OS and a molecular weight of 397.55 g/mol. Its IUPAC name is N-[4-[4-(2-amino-2,4-dimethylpentoxy)-3-methylphenyl]pyrimidin-2-yl]-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[4-[4-(2-amino-2,4-dimethylpentoxy)-3-methylphenyl]pyrimidin-2-yl]-1,3-thiazol-2-amine
PubChem CID135284552
Molecular FormulaC21H27N5OS
Molecular Weight397.55 g/mol
Exact Mass397.19
IUPAC NameN-[4-[4-(2-amino-2,4-dimethylpentoxy)-3-methylphenyl]pyrimidin-2-yl]-1,3-thiazol-2-amine
SMILESCc1cc(-c2ccnc(Nc3nccs3)n2)ccc1OCC(C)(N)CC(C)C
InChIInChI=1S/C21H27N5OS/c1-14(2)12-21(4,22)13-27-18-6-5-16(11-15(18)3)17-7-8-23-19(25-17)26-20-24-9-10-28-20/h5-11,14H,12-13,22H2,1-4H3,(H,23,24,25,26)
InChIKeySXZOEFCKDPXDBV-UHFFFAOYSA-N
XLogP4.79
TPSA85.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.55
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(2-amino-2,4-dimethylpentoxy)-3-methylphenyl]pyrimidin-2-yl]-1,3-thiazol-2-amine?
The IUPAC name of N-[4-[4-(2-amino-2,4-dimethylpentoxy)-3-methylphenyl]pyrimidin-2-yl]-1,3-thiazol-2-amine (CID 135284552) is N-[4-[4-(2-amino-2,4-dimethylpentoxy)-3-methylphenyl]pyrimidin-2-yl]-1,3-thiazol-2-amine.
What is the SMILES notation for N-[4-[4-(2-amino-2,4-dimethylpentoxy)-3-methylphenyl]pyrimidin-2-yl]-1,3-thiazol-2-amine?
The canonical SMILES for N-[4-[4-(2-amino-2,4-dimethylpentoxy)-3-methylphenyl]pyrimidin-2-yl]-1,3-thiazol-2-amine is Cc1cc(-c2ccnc(Nc3nccs3)n2)ccc1OCC(C)(N)CC(C)C.
What is the InChIKey of N-[4-[4-(2-amino-2,4-dimethylpentoxy)-3-methylphenyl]pyrimidin-2-yl]-1,3-thiazol-2-amine?
The InChIKey is SXZOEFCKDPXDBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5OS/c1-14(2)12-21(4,22)13-27-18-6-5-16(11-15(18)3)17-7-8-23-19(25-17)26-20-24-9-10-28-20/h5-11,14H,12-13,22H2,1-4H3,(H,23,24,25,26).
What are the key properties of N-[4-[4-(2-amino-2,4-dimethylpentoxy)-3-methylphenyl]pyrimidin-2-yl]-1,3-thiazol-2-amine?
N-[4-[4-(2-amino-2,4-dimethylpentoxy)-3-methylphenyl]pyrimidin-2-yl]-1,3-thiazol-2-amine has a molecular weight of 397.55 g/mol, XLogP of 4.79, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(2-amino-2,4-dimethylpentoxy)-3-methylphenyl]pyrimidin-2-yl]-1,3-thiazol-2-amine is sourced from PubChem (CID 135284552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).