2-[2-[(1S)-1-aminopropyl]phenyl]sulfanylpyrimidine-4,6-diamine

C13H17N5S — CID 103959543

IUPAC2-[2-[(1S)-1-aminopropyl]phenyl]sulfanylpyrimidine-4,6-diamine
SMILESCC[C@H](N)c1ccccc1Sc1nc(N)cc(N)n1
InChIInChI=1S/C13H17N5S/c1-2-9(14)8-5-3-4-6-10(8)19-13-17-11(15)7-12(16)18-13/h3-7,9H,2,14H2,1H3,(H4,15,16,17,18)/t9-/m0/s1
InChIKeyYSHJCZRKIBFYDR-VIFPVBQESA-N
MW275.38 g/mol
LogP2.20
Rot. Bonds4

About 2-[2-[(1S)-1-aminopropyl]phenyl]sulfanylpyrimidine-4,6-diamine

2-[2-[(1S)-1-aminopropyl]phenyl]sulfanylpyrimidine-4,6-diamine (PubChem CID 103959543) has the molecular formula C13H17N5S and a molecular weight of 275.38 g/mol. Its IUPAC name is 2-[2-[(1S)-1-aminopropyl]phenyl]sulfanylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name2-[2-[(1S)-1-aminopropyl]phenyl]sulfanylpyrimidine-4,6-diamine
PubChem CID103959543
Molecular FormulaC13H17N5S
Molecular Weight275.38 g/mol
Exact Mass275.12
IUPAC Name2-[2-[(1S)-1-aminopropyl]phenyl]sulfanylpyrimidine-4,6-diamine
SMILESCC[C@H](N)c1ccccc1Sc1nc(N)cc(N)n1
InChIInChI=1S/C13H17N5S/c1-2-9(14)8-5-3-4-6-10(8)19-13-17-11(15)7-12(16)18-13/h3-7,9H,2,14H2,1H3,(H4,15,16,17,18)/t9-/m0/s1
InChIKeyYSHJCZRKIBFYDR-VIFPVBQESA-N
XLogP2.20
TPSA103.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.38
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(1S)-1-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]propan-1-amine
CID 113358898
1-[2-(4-methylpyrimidin-2-yl)sulfanylphenyl]propan-1-amine
CID 112678650
(1S)-1-(2-methylsulfanylphenyl)propan-1-amine
CID 103663388
(1R)-1-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]phenyl]propan-1-amine
CID 103959551
(1R)-1-[2-(3,4-dimethylphenyl)sulfanylphenyl]propan-1-amine
CID 103959494
3-[2-(1-aminopropyl)phenyl]sulfanylpropan-1-ol
CID 112678713
1-[2-(2,4-difluorophenyl)sulfanylphenyl]propan-1-amine
CID 112678597
1-(2-butan-2-ylsulfanylphenyl)propan-1-amine
CID 112678521
(1S)-1-(2-benzylsulfanylphenyl)propan-1-amine
CID 103959471
1-[2-(1,3-oxazol-2-ylsulfanyl)phenyl]propan-1-amine
CID 106923086
1-[2-(1,3-thiazol-2-ylsulfanyl)phenyl]propan-1-amine
CID 112678632
(1S)-1-[2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]propan-1-amine
CID 103959625

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1S)-1-aminopropyl]phenyl]sulfanylpyrimidine-4,6-diamine?
The IUPAC name of 2-[2-[(1S)-1-aminopropyl]phenyl]sulfanylpyrimidine-4,6-diamine (CID 103959543) is 2-[2-[(1S)-1-aminopropyl]phenyl]sulfanylpyrimidine-4,6-diamine.
What is the SMILES notation for 2-[2-[(1S)-1-aminopropyl]phenyl]sulfanylpyrimidine-4,6-diamine?
The canonical SMILES for 2-[2-[(1S)-1-aminopropyl]phenyl]sulfanylpyrimidine-4,6-diamine is CC[C@H](N)c1ccccc1Sc1nc(N)cc(N)n1.
What is the InChIKey of 2-[2-[(1S)-1-aminopropyl]phenyl]sulfanylpyrimidine-4,6-diamine?
The InChIKey is YSHJCZRKIBFYDR-VIFPVBQESA-N. The full InChI is InChI=1S/C13H17N5S/c1-2-9(14)8-5-3-4-6-10(8)19-13-17-11(15)7-12(16)18-13/h3-7,9H,2,14H2,1H3,(H4,15,16,17,18)/t9-/m0/s1.
What are the key properties of 2-[2-[(1S)-1-aminopropyl]phenyl]sulfanylpyrimidine-4,6-diamine?
2-[2-[(1S)-1-aminopropyl]phenyl]sulfanylpyrimidine-4,6-diamine has a molecular weight of 275.38 g/mol, XLogP of 2.20, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1S)-1-aminopropyl]phenyl]sulfanylpyrimidine-4,6-diamine is sourced from PubChem (CID 103959543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).