3-amino-1-methyl-3-[4-(5-phenyl-2-pyrimidin-5-yl-1,3-thiazol-4-yl)phenyl]cyclobutan-1-ol

C24H22N4OS — CID 53495656

IUPAC3-amino-1-methyl-3-[4-(5-phenyl-2-pyrimidin-5-yl-1,3-thiazol-4-yl)phenyl]cyclobutan-1-ol
SMILESCC1(O)CC(N)(c2ccc(-c3nc(-c4cncnc4)sc3-c3ccccc3)cc2)C1
InChIInChI=1S/C24H22N4OS/c1-23(29)13-24(25,14-23)19-9-7-16(8-10-19)20-21(17-5-3-2-4-6-17)30-22(28-20)18-11-26-15-27-12-18/h2-12,15,29H,13-14,25H2,1H3
InChIKeyWUIKTCUEEMHVCO-UHFFFAOYSA-N
MW414.53 g/mol
LogP4.63
Rot. Bonds4

About 3-amino-1-methyl-3-[4-(5-phenyl-2-pyrimidin-5-yl-1,3-thiazol-4-yl)phenyl]cyclobutan-1-ol

3-amino-1-methyl-3-[4-(5-phenyl-2-pyrimidin-5-yl-1,3-thiazol-4-yl)phenyl]cyclobutan-1-ol (PubChem CID 53495656) has the molecular formula C24H22N4OS and a molecular weight of 414.53 g/mol. Its IUPAC name is 3-amino-1-methyl-3-[4-(5-phenyl-2-pyrimidin-5-yl-1,3-thiazol-4-yl)phenyl]cyclobutan-1-ol.

Molecular Properties

Compound Name3-amino-1-methyl-3-[4-(5-phenyl-2-pyrimidin-5-yl-1,3-thiazol-4-yl)phenyl]cyclobutan-1-ol
PubChem CID53495656
Molecular FormulaC24H22N4OS
Molecular Weight414.53 g/mol
Exact Mass414.15
IUPAC Name3-amino-1-methyl-3-[4-(5-phenyl-2-pyrimidin-5-yl-1,3-thiazol-4-yl)phenyl]cyclobutan-1-ol
SMILESCC1(O)CC(N)(c2ccc(-c3nc(-c4cncnc4)sc3-c3ccccc3)cc2)C1
InChIInChI=1S/C24H22N4OS/c1-23(29)13-24(25,14-23)19-9-7-16(8-10-19)20-21(17-5-3-2-4-6-17)30-22(28-20)18-11-26-15-27-12-18/h2-12,15,29H,13-14,25H2,1H3
InChIKeyWUIKTCUEEMHVCO-UHFFFAOYSA-N
XLogP4.63
TPSA84.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

US8759366, 1-(5-{3-[(4-tert-butylpyrimidin-2-yl)amino]-5-methylphenyl}-1,3-thiazol-2-yl)-cyclobutanol
CID 67432967
2-[4-[4-Methyl-2-(4-phenylphenyl)-1,3-thiazol-5-yl]pyrimidin-2-yl]guanidine
CID 145950093
4-[2-(4-Butylphenyl)-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-amine
CID 127043102
4-[2-(4-butylphenyl)-4-methyl-1,3-thiazol-5-yl]-N-methylpyrimidin-2-amine
CID 127043103
4-[2-[4-(Cyclohexylidenemethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-amine
CID 127044201
4-[2-[4-[(E)-2-cyclohexylethenyl]phenyl]-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-amine
CID 127044203
4-[4-Methyl-2-[4-(4-methylcyclopenten-1-yl)phenyl]-1,3-thiazol-5-yl]pyrimidin-2-amine
CID 127044511
4-[2-[4-(Cyclohexen-1-yl)phenyl]-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-amine
CID 127044512
4-[2-[4-(Cyclohepten-1-yl)phenyl]-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-amine
CID 127044513
2-[4-[2-(4-Butylphenyl)-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]guanidine
CID 127045442
4-[2-[4-(Cyclopenten-1-yl)phenyl]-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-amine
CID 127045568
[4-[2-(4-Butylphenyl)-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]cyanamide
CID 127045586

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-methyl-3-[4-(5-phenyl-2-pyrimidin-5-yl-1,3-thiazol-4-yl)phenyl]cyclobutan-1-ol?
The IUPAC name of 3-amino-1-methyl-3-[4-(5-phenyl-2-pyrimidin-5-yl-1,3-thiazol-4-yl)phenyl]cyclobutan-1-ol (CID 53495656) is 3-amino-1-methyl-3-[4-(5-phenyl-2-pyrimidin-5-yl-1,3-thiazol-4-yl)phenyl]cyclobutan-1-ol.
What is the SMILES notation for 3-amino-1-methyl-3-[4-(5-phenyl-2-pyrimidin-5-yl-1,3-thiazol-4-yl)phenyl]cyclobutan-1-ol?
The canonical SMILES for 3-amino-1-methyl-3-[4-(5-phenyl-2-pyrimidin-5-yl-1,3-thiazol-4-yl)phenyl]cyclobutan-1-ol is CC1(O)CC(N)(c2ccc(-c3nc(-c4cncnc4)sc3-c3ccccc3)cc2)C1.
What is the InChIKey of 3-amino-1-methyl-3-[4-(5-phenyl-2-pyrimidin-5-yl-1,3-thiazol-4-yl)phenyl]cyclobutan-1-ol?
The InChIKey is WUIKTCUEEMHVCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4OS/c1-23(29)13-24(25,14-23)19-9-7-16(8-10-19)20-21(17-5-3-2-4-6-17)30-22(28-20)18-11-26-15-27-12-18/h2-12,15,29H,13-14,25H2,1H3.
What are the key properties of 3-amino-1-methyl-3-[4-(5-phenyl-2-pyrimidin-5-yl-1,3-thiazol-4-yl)phenyl]cyclobutan-1-ol?
3-amino-1-methyl-3-[4-(5-phenyl-2-pyrimidin-5-yl-1,3-thiazol-4-yl)phenyl]cyclobutan-1-ol has a molecular weight of 414.53 g/mol, XLogP of 4.63, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-methyl-3-[4-(5-phenyl-2-pyrimidin-5-yl-1,3-thiazol-4-yl)phenyl]cyclobutan-1-ol is sourced from PubChem (CID 53495656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).