4-[[(1S,2S)-2-hydroxycyclopentyl]amino]-2-methylsulfanylpyrimidine-5-carboxylic acid

C11H15N3O3S — CID 71237155

IUPAC4-[[(1S,2S)-2-hydroxycyclopentyl]amino]-2-methylsulfanylpyrimidine-5-carboxylic acid
SMILESCSc1ncc(C(=O)O)c(N[C@H]2CCC[C@@H]2O)n1
InChIInChI=1S/C11H15N3O3S/c1-18-11-12-5-6(10(16)17)9(14-11)13-7-3-2-4-8(7)15/h5,7-8,15H,2-4H2,1H3,(H,16,17)(H,12,13,14)/t7-,8-/m0/s1
InChIKeyFYHAJOJHQHQPOA-YUMQZZPRSA-N
MW269.33 g/mol
LogP1.22
Rot. Bonds4

About 4-[[(1S,2S)-2-hydroxycyclopentyl]amino]-2-methylsulfanylpyrimidine-5-carboxylic acid

4-[[(1S,2S)-2-hydroxycyclopentyl]amino]-2-methylsulfanylpyrimidine-5-carboxylic acid (PubChem CID 71237155) has the molecular formula C11H15N3O3S and a molecular weight of 269.33 g/mol. Its IUPAC name is 4-[[(1S,2S)-2-hydroxycyclopentyl]amino]-2-methylsulfanylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-[[(1S,2S)-2-hydroxycyclopentyl]amino]-2-methylsulfanylpyrimidine-5-carboxylic acid
PubChem CID71237155
Molecular FormulaC11H15N3O3S
Molecular Weight269.33 g/mol
Exact Mass269.08
IUPAC Name4-[[(1S,2S)-2-hydroxycyclopentyl]amino]-2-methylsulfanylpyrimidine-5-carboxylic acid
SMILESCSc1ncc(C(=O)O)c(N[C@H]2CCC[C@@H]2O)n1
InChIInChI=1S/C11H15N3O3S/c1-18-11-12-5-6(10(16)17)9(14-11)13-7-3-2-4-8(7)15/h5,7-8,15H,2-4H2,1H3,(H,16,17)(H,12,13,14)/t7-,8-/m0/s1
InChIKeyFYHAJOJHQHQPOA-YUMQZZPRSA-N
XLogP1.22
TPSA95.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.33
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-methylsulfanyl-4-(propan-2-ylamino)pyrimidine-5-carboxylic acid
CID 12784085
4-(cyclohexylamino)-2-methylsulfanylpyrimidine-5-carboxamide
CID 86065477
3-[[5-(hydroxymethyl)-2-methylsulfanylpyrimidin-4-yl]amino]-2-methylcyclohexan-1-ol
CID 138457357
4-[(4-hydroxy-4-methyloxolan-3-yl)amino]-2-methylsulfanylpyrimidine-5-carboxylic acid
CID 138595290
4-anilino-2-methylsulfanylpyrimidine-5-carboxylic acid;hydrofluoride
CID 70926607
4-methoxy-2-methylsulfanylpyrimidine-5-carboxylic acid
CID 12829003
4-(cyclopentylamino)-N-methoxy-N-methyl-2-methylsulfanylpyrimidine-5-carboxamide
CID 155572408
4-[[(1R,3R,4R)-3-hydroxy-4-methylcyclohexyl]amino]-2-methylsulfanylpyrimidine-5-carboxamide
CID 71237996
[5-carbamoyl-4-[[(1S,2S)-2-hydroxycyclopentyl]amino]pyrimidin-2-yl]methanesulfinic acid
CID 138692577
4-[[(1R,2R)-2-hydroxycyclopentyl]amino]-2-[(4-methoxycyclohexyl)amino]pyrimidine-5-carboxamide
CID 71237054
4-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]-2-methylsulfanylpyrimidine-5-carboxylic acid
CID 143792935
2-[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]cyclopentane-1-carboxylic acid
CID 64812660

Frequently Asked Questions

What is the IUPAC name of 4-[[(1S,2S)-2-hydroxycyclopentyl]amino]-2-methylsulfanylpyrimidine-5-carboxylic acid?
The IUPAC name of 4-[[(1S,2S)-2-hydroxycyclopentyl]amino]-2-methylsulfanylpyrimidine-5-carboxylic acid (CID 71237155) is 4-[[(1S,2S)-2-hydroxycyclopentyl]amino]-2-methylsulfanylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-[[(1S,2S)-2-hydroxycyclopentyl]amino]-2-methylsulfanylpyrimidine-5-carboxylic acid?
The canonical SMILES for 4-[[(1S,2S)-2-hydroxycyclopentyl]amino]-2-methylsulfanylpyrimidine-5-carboxylic acid is CSc1ncc(C(=O)O)c(N[C@H]2CCC[C@@H]2O)n1.
What is the InChIKey of 4-[[(1S,2S)-2-hydroxycyclopentyl]amino]-2-methylsulfanylpyrimidine-5-carboxylic acid?
The InChIKey is FYHAJOJHQHQPOA-YUMQZZPRSA-N. The full InChI is InChI=1S/C11H15N3O3S/c1-18-11-12-5-6(10(16)17)9(14-11)13-7-3-2-4-8(7)15/h5,7-8,15H,2-4H2,1H3,(H,16,17)(H,12,13,14)/t7-,8-/m0/s1.
What are the key properties of 4-[[(1S,2S)-2-hydroxycyclopentyl]amino]-2-methylsulfanylpyrimidine-5-carboxylic acid?
4-[[(1S,2S)-2-hydroxycyclopentyl]amino]-2-methylsulfanylpyrimidine-5-carboxylic acid has a molecular weight of 269.33 g/mol, XLogP of 1.22, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S,2S)-2-hydroxycyclopentyl]amino]-2-methylsulfanylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 71237155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).