(2S)-2-[[6-(2-hydroxypropylamino)pyrimidin-4-yl]amino]propanoic acid

C10H16N4O3 — CID 122049425

IUPAC(2S)-2-[[6-(2-hydroxypropylamino)pyrimidin-4-yl]amino]propanoic acid
SMILESCC(O)CNc1cc(N[C@@H](C)C(=O)O)ncn1
InChIInChI=1S/C10H16N4O3/c1-6(15)4-11-8-3-9(13-5-12-8)14-7(2)10(16)17/h3,5-7,15H,4H2,1-2H3,(H,16,17)(H2,11,12,13,14)/t6?,7-/m0/s1
InChIKeySEOLOWBGZWWCJK-MLWJPKLSSA-N
MW240.26 g/mol
LogP0.15
Rot. Bonds6

About (2S)-2-[[6-(2-hydroxypropylamino)pyrimidin-4-yl]amino]propanoic acid

(2S)-2-[[6-(2-hydroxypropylamino)pyrimidin-4-yl]amino]propanoic acid (PubChem CID 122049425) has the molecular formula C10H16N4O3 and a molecular weight of 240.26 g/mol. Its IUPAC name is (2S)-2-[[6-(2-hydroxypropylamino)pyrimidin-4-yl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[6-(2-hydroxypropylamino)pyrimidin-4-yl]amino]propanoic acid
PubChem CID122049425
Molecular FormulaC10H16N4O3
Molecular Weight240.26 g/mol
Exact Mass240.12
IUPAC Name(2S)-2-[[6-(2-hydroxypropylamino)pyrimidin-4-yl]amino]propanoic acid
SMILESCC(O)CNc1cc(N[C@@H](C)C(=O)O)ncn1
InChIInChI=1S/C10H16N4O3/c1-6(15)4-11-8-3-9(13-5-12-8)14-7(2)10(16)17/h3,5-7,15H,4H2,1-2H3,(H,16,17)(H2,11,12,13,14)/t6?,7-/m0/s1
InChIKeySEOLOWBGZWWCJK-MLWJPKLSSA-N
XLogP0.15
TPSA107.37 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 50.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(6-methylpyrimidin-4-yl)amino]propan-2-ol
CID 61226295
2-[[6-(1H-pyrrol-2-ylmethylamino)pyrimidin-4-yl]amino]propanoic acid
CID 115264329
2-[[6-(methoxymethyl)pyrimidin-4-yl]amino]propanoic acid
CID 126848603
2-[[6-[ethyl(methyl)amino]pyrimidin-4-yl]amino]propanoic acid
CID 115264319
1-[[6-(fluoromethyl)pyrimidin-4-yl]amino]propan-2-ol
CID 126849133
3-[[6-(ethylamino)pyrimidin-4-yl]amino]-2-hydroxypropanamide
CID 106178960
2-[(6-cyclopentylpyrimidin-4-yl)amino]propanoic acid
CID 126848139
(2S)-1-[6-(2-hydroxypropylamino)pyrimidin-4-yl]pyrrolidine-2-carboxylic acid
CID 122059757
(2S)-2-[[6-(cyclopropylmethylamino)pyrimidin-4-yl]amino]-3-methylbutanoic acid
CID 120964365
(2R)-2-[[6-(cyclopropylmethylamino)pyrimidin-4-yl]amino]-3-methylbutanoic acid
CID 120964740
(3S,4S)-1-[6-(2-hydroxypropylamino)pyrimidin-4-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122063835
2-methyl-3-[[6-[methyl(propan-2-yl)amino]pyrimidin-4-yl]amino]propanoic acid
CID 115264363

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[6-(2-hydroxypropylamino)pyrimidin-4-yl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[6-(2-hydroxypropylamino)pyrimidin-4-yl]amino]propanoic acid (CID 122049425) is (2S)-2-[[6-(2-hydroxypropylamino)pyrimidin-4-yl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[6-(2-hydroxypropylamino)pyrimidin-4-yl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[6-(2-hydroxypropylamino)pyrimidin-4-yl]amino]propanoic acid is CC(O)CNc1cc(N[C@@H](C)C(=O)O)ncn1.
What is the InChIKey of (2S)-2-[[6-(2-hydroxypropylamino)pyrimidin-4-yl]amino]propanoic acid?
The InChIKey is SEOLOWBGZWWCJK-MLWJPKLSSA-N. The full InChI is InChI=1S/C10H16N4O3/c1-6(15)4-11-8-3-9(13-5-12-8)14-7(2)10(16)17/h3,5-7,15H,4H2,1-2H3,(H,16,17)(H2,11,12,13,14)/t6?,7-/m0/s1.
What are the key properties of (2S)-2-[[6-(2-hydroxypropylamino)pyrimidin-4-yl]amino]propanoic acid?
(2S)-2-[[6-(2-hydroxypropylamino)pyrimidin-4-yl]amino]propanoic acid has a molecular weight of 240.26 g/mol, XLogP of 0.15, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[6-(2-hydroxypropylamino)pyrimidin-4-yl]amino]propanoic acid is sourced from PubChem (CID 122049425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).