(2S)-2-[(2-methyl-6-propan-2-ylpyrimidin-4-yl)amino]-4-methylsulfanylbutan-1-ol

C13H23N3OS — CID 50950263

IUPAC(2S)-2-[(2-methyl-6-propan-2-ylpyrimidin-4-yl)amino]-4-methylsulfanylbutan-1-ol
SMILESCSCC[C@@H](CO)Nc1cc(C(C)C)nc(C)n1
InChIInChI=1S/C13H23N3OS/c1-9(2)12-7-13(15-10(3)14-12)16-11(8-17)5-6-18-4/h7,9,11,17H,5-6,8H2,1-4H3,(H,14,15,16)/t11-/m0/s1
InChIKeyFZXJYRMNAOZOQZ-NSHDSACASA-N
MW269.41 g/mol
LogP2.43
Rot. Bonds7

About (2S)-2-[(2-methyl-6-propan-2-ylpyrimidin-4-yl)amino]-4-methylsulfanylbutan-1-ol

(2S)-2-[(2-methyl-6-propan-2-ylpyrimidin-4-yl)amino]-4-methylsulfanylbutan-1-ol (PubChem CID 50950263) has the molecular formula C13H23N3OS and a molecular weight of 269.41 g/mol. Its IUPAC name is (2S)-2-[(2-methyl-6-propan-2-ylpyrimidin-4-yl)amino]-4-methylsulfanylbutan-1-ol.

Molecular Properties

Compound Name(2S)-2-[(2-methyl-6-propan-2-ylpyrimidin-4-yl)amino]-4-methylsulfanylbutan-1-ol
PubChem CID50950263
Molecular FormulaC13H23N3OS
Molecular Weight269.41 g/mol
Exact Mass269.16
IUPAC Name(2S)-2-[(2-methyl-6-propan-2-ylpyrimidin-4-yl)amino]-4-methylsulfanylbutan-1-ol
SMILESCSCC[C@@H](CO)Nc1cc(C(C)C)nc(C)n1
InChIInChI=1S/C13H23N3OS/c1-9(2)12-7-13(15-10(3)14-12)16-11(8-17)5-6-18-4/h7,9,11,17H,5-6,8H2,1-4H3,(H,14,15,16)/t11-/m0/s1
InChIKeyFZXJYRMNAOZOQZ-NSHDSACASA-N
XLogP2.43
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.41
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[(2-methyl-6-propan-2-ylpyrimidin-4-yl)amino]-4-methylsulfanylbutan-1-ol with MolForge

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Related Compounds

2-[2-Methylsulfanyl-6-(pentylamino)pyrimidin-4-yl]ethanol
CID 16125757
1-[(2-Methyl-6-piperidin-4-ylpyrimidin-4-yl)amino]butan-2-ol
CID 56707248
3-[[2-Amino-6-(3-aminocyclobutyl)pyrimidin-4-yl](methyl)amino]propan-1-ol
CID 91780541
(2S)-2-{[6-(cis-3-aminocyclobutyl)pyrimidin-4-yl]amino}-3-methylbutan-1-ol
CID 91782398
2-[(6-Ethyl-5-fluoropyrimidin-4-yl)amino]-4-methylsulfanylbutan-1-ol
CID 133421053
N-[(3-ethyl-4,5-dihydroisoxazol-5-yl)methyl]-6-isopropyl-2-methylpyrimidin-4-amine
CID 50954016
(1-{2-[(6-Isopropyl-2-methylpyrimidin-4-YL)amino]ethyl}piperidin-2-YL)methanol
CID 50955351
(3S,4S)-1-(2-amino-6-propan-2-ylpyrimidin-4-yl)-4-(methylamino)pyrrolidin-3-ol
CID 53258745
2-[(2-Chloro-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)amino]-3-methylbutan-1-ol
CID 58071597
2-{[6-(Propan-2-yl)pyrimidin-4-yl]amino}ethan-1-ol
CID 59135320
2-[(4-Methyl-6-propan-2-ylpyrimidin-2-yl)amino]propan-1-ol
CID 59618115
(2S)-2-[(4-methyl-6-propan-2-ylpyrimidin-2-yl)amino]propan-1-ol
CID 59618137

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-methyl-6-propan-2-ylpyrimidin-4-yl)amino]-4-methylsulfanylbutan-1-ol?
The IUPAC name of (2S)-2-[(2-methyl-6-propan-2-ylpyrimidin-4-yl)amino]-4-methylsulfanylbutan-1-ol (CID 50950263) is (2S)-2-[(2-methyl-6-propan-2-ylpyrimidin-4-yl)amino]-4-methylsulfanylbutan-1-ol.
What is the SMILES notation for (2S)-2-[(2-methyl-6-propan-2-ylpyrimidin-4-yl)amino]-4-methylsulfanylbutan-1-ol?
The canonical SMILES for (2S)-2-[(2-methyl-6-propan-2-ylpyrimidin-4-yl)amino]-4-methylsulfanylbutan-1-ol is CSCC[C@@H](CO)Nc1cc(C(C)C)nc(C)n1.
What is the InChIKey of (2S)-2-[(2-methyl-6-propan-2-ylpyrimidin-4-yl)amino]-4-methylsulfanylbutan-1-ol?
The InChIKey is FZXJYRMNAOZOQZ-NSHDSACASA-N. The full InChI is InChI=1S/C13H23N3OS/c1-9(2)12-7-13(15-10(3)14-12)16-11(8-17)5-6-18-4/h7,9,11,17H,5-6,8H2,1-4H3,(H,14,15,16)/t11-/m0/s1.
What are the key properties of (2S)-2-[(2-methyl-6-propan-2-ylpyrimidin-4-yl)amino]-4-methylsulfanylbutan-1-ol?
(2S)-2-[(2-methyl-6-propan-2-ylpyrimidin-4-yl)amino]-4-methylsulfanylbutan-1-ol has a molecular weight of 269.41 g/mol, XLogP of 2.43, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-methyl-6-propan-2-ylpyrimidin-4-yl)amino]-4-methylsulfanylbutan-1-ol is sourced from PubChem (CID 50950263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).