(2S)-2-[[2-amino-5-[(3-methoxy-2,4-dimethylphenyl)methoxy]pyrimidin-4-yl]amino]pentan-1-ol;sulfane

C19H30N4O3S — CID 160692279

IUPAC(2S)-2-[[2-amino-5-[(3-methoxy-2,4-dimethylphenyl)methoxy]pyrimidin-4-yl]amino]pentan-1-ol;sulfane
SMILESCCC[C@@H](CO)Nc1nc(N)ncc1OCc1ccc(C)c(OC)c1C.S
InChIInChI=1S/C19H28N4O3.H2S/c1-5-6-15(10-24)22-18-16(9-21-19(20)23-18)26-11-14-8-7-12(2)17(25-4)13(14)3;/h7-9,15,24H,5-6,10-11H2,1-4H3,(H3,20,21,22,23);1H2/t15-;/m0./s1
InChIKeyRPOFQGWCCWYCNV-RSAXXLAASA-N
MW394.54 g/mol
LogP2.95
Rot. Bonds9

About (2S)-2-[[2-amino-5-[(3-methoxy-2,4-dimethylphenyl)methoxy]pyrimidin-4-yl]amino]pentan-1-ol;sulfane

(2S)-2-[[2-amino-5-[(3-methoxy-2,4-dimethylphenyl)methoxy]pyrimidin-4-yl]amino]pentan-1-ol;sulfane (PubChem CID 160692279) has the molecular formula C19H30N4O3S and a molecular weight of 394.54 g/mol. Its IUPAC name is (2S)-2-[[2-amino-5-[(3-methoxy-2,4-dimethylphenyl)methoxy]pyrimidin-4-yl]amino]pentan-1-ol;sulfane.

Molecular Properties

Compound Name(2S)-2-[[2-amino-5-[(3-methoxy-2,4-dimethylphenyl)methoxy]pyrimidin-4-yl]amino]pentan-1-ol;sulfane
PubChem CID160692279
Molecular FormulaC19H30N4O3S
Molecular Weight394.54 g/mol
Exact Mass394.20
IUPAC Name(2S)-2-[[2-amino-5-[(3-methoxy-2,4-dimethylphenyl)methoxy]pyrimidin-4-yl]amino]pentan-1-ol;sulfane
SMILESCCC[C@@H](CO)Nc1nc(N)ncc1OCc1ccc(C)c(OC)c1C.S
InChIInChI=1S/C19H28N4O3.H2S/c1-5-6-15(10-24)22-18-16(9-21-19(20)23-18)26-11-14-8-7-12(2)17(25-4)13(14)3;/h7-9,15,24H,5-6,10-11H2,1-4H3,(H3,20,21,22,23);1H2/t15-;/m0./s1
InChIKeyRPOFQGWCCWYCNV-RSAXXLAASA-N
XLogP2.95
TPSA102.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.54
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[[2-amino-5-[(3-methoxy-2,4-dimethylphenyl)methoxy]pyrimidin-4-yl]amino]pentan-1-ol;sulfane with MolForge

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Related Compounds

(2S)-2-[(2-amino-5-phenylmethoxypyrimidin-4-yl)amino]pentan-1-ol
CID 70856450
(2S)-2-[[2-amino-5-[3-(4-methoxyphenyl)propoxy]pyrimidin-4-yl]amino]pentan-1-ol
CID 70856449
2-[[2-amino-4-(1-hydroxyhexan-3-ylamino)pyrimidin-5-yl]oxymethyl]-3-methoxy-1H-pyridin-4-one
CID 123748391
2-[[2-amino-5-[(2,5-dimethylpyrazol-3-yl)methoxy]pyrimidin-4-yl]amino]pentan-1-ol
CID 135229115
(2S)-2-[[2-amino-5-(imidazo[1,2-a]pyridin-2-ylmethoxy)pyrimidin-4-yl]amino]pentan-1-ol;sulfane
CID 157246122
2-[[2-amino-5-[(1,5-dimethylpyrazol-3-yl)methoxy]pyrimidin-4-yl]amino]hexan-1-ol
CID 134569163
(2S)-2-[[5-[(3,4-dimethoxy-2-pyridinyl)methoxy]-2-ethenylpyrimidin-4-yl]amino]pentan-1-ol
CID 134568988
2-[[5-(2-methoxyethoxy)-2-methylpyrimidin-4-yl]amino]pentan-1-ol
CID 134569147
4-N-hexan-3-yl-5-methylpyrimidine-2,4-diamine
CID 80818217
2-[(2-amino-8-methylpyrido[3,2-d]pyrimidin-4-yl)amino]pentan-1-ol
CID 122585181
(2S)-2-[(2-amino-8-methylquinazolin-4-yl)amino]pentan-1-ol
CID 71041909
3-[[2-amino-5-[3-(4-ethylphenyl)propoxy]pyrimidin-4-yl]amino]hexan-1-ol
CID 135229069

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-amino-5-[(3-methoxy-2,4-dimethylphenyl)methoxy]pyrimidin-4-yl]amino]pentan-1-ol;sulfane?
The IUPAC name of (2S)-2-[[2-amino-5-[(3-methoxy-2,4-dimethylphenyl)methoxy]pyrimidin-4-yl]amino]pentan-1-ol;sulfane (CID 160692279) is (2S)-2-[[2-amino-5-[(3-methoxy-2,4-dimethylphenyl)methoxy]pyrimidin-4-yl]amino]pentan-1-ol;sulfane.
What is the SMILES notation for (2S)-2-[[2-amino-5-[(3-methoxy-2,4-dimethylphenyl)methoxy]pyrimidin-4-yl]amino]pentan-1-ol;sulfane?
The canonical SMILES for (2S)-2-[[2-amino-5-[(3-methoxy-2,4-dimethylphenyl)methoxy]pyrimidin-4-yl]amino]pentan-1-ol;sulfane is CCC[C@@H](CO)Nc1nc(N)ncc1OCc1ccc(C)c(OC)c1C.S.
What is the InChIKey of (2S)-2-[[2-amino-5-[(3-methoxy-2,4-dimethylphenyl)methoxy]pyrimidin-4-yl]amino]pentan-1-ol;sulfane?
The InChIKey is RPOFQGWCCWYCNV-RSAXXLAASA-N. The full InChI is InChI=1S/C19H28N4O3.H2S/c1-5-6-15(10-24)22-18-16(9-21-19(20)23-18)26-11-14-8-7-12(2)17(25-4)13(14)3;/h7-9,15,24H,5-6,10-11H2,1-4H3,(H3,20,21,22,23);1H2/t15-;/m0./s1.
What are the key properties of (2S)-2-[[2-amino-5-[(3-methoxy-2,4-dimethylphenyl)methoxy]pyrimidin-4-yl]amino]pentan-1-ol;sulfane?
(2S)-2-[[2-amino-5-[(3-methoxy-2,4-dimethylphenyl)methoxy]pyrimidin-4-yl]amino]pentan-1-ol;sulfane has a molecular weight of 394.54 g/mol, XLogP of 2.95, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-amino-5-[(3-methoxy-2,4-dimethylphenyl)methoxy]pyrimidin-4-yl]amino]pentan-1-ol;sulfane is sourced from PubChem (CID 160692279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).