4-(2,3-dihydroxypropylamino)-2-methylsulfanylpyrimidine-5-carbaldehyde

C9H13N3O3S — CID 10728927

IUPAC4-(2,3-dihydroxypropylamino)-2-methylsulfanylpyrimidine-5-carbaldehyde
SMILESCSc1ncc(C=O)c(NCC(O)CO)n1
InChIInChI=1S/C9H13N3O3S/c1-16-9-11-2-6(4-13)8(12-9)10-3-7(15)5-14/h2,4,7,14-15H,3,5H2,1H3,(H,10,11,12)
InChIKeyPXBMBWSVXMIZOI-UHFFFAOYSA-N
MW243.29 g/mol
LogP-0.22
Rot. Bonds6

About 4-(2,3-dihydroxypropylamino)-2-methylsulfanylpyrimidine-5-carbaldehyde

4-(2,3-dihydroxypropylamino)-2-methylsulfanylpyrimidine-5-carbaldehyde (PubChem CID 10728927) has the molecular formula C9H13N3O3S and a molecular weight of 243.29 g/mol. Its IUPAC name is 4-(2,3-dihydroxypropylamino)-2-methylsulfanylpyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name4-(2,3-dihydroxypropylamino)-2-methylsulfanylpyrimidine-5-carbaldehyde
PubChem CID10728927
Molecular FormulaC9H13N3O3S
Molecular Weight243.29 g/mol
Exact Mass243.07
IUPAC Name4-(2,3-dihydroxypropylamino)-2-methylsulfanylpyrimidine-5-carbaldehyde
SMILESCSc1ncc(C=O)c(NCC(O)CO)n1
InChIInChI=1S/C9H13N3O3S/c1-16-9-11-2-6(4-13)8(12-9)10-3-7(15)5-14/h2,4,7,14-15H,3,5H2,1H3,(H,10,11,12)
InChIKeyPXBMBWSVXMIZOI-UHFFFAOYSA-N
XLogP-0.22
TPSA95.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.29
LogP ≤ 5-0.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydroxypropylamino)-2-methylsulfanylpyrimidine-5-carbaldehyde?
The IUPAC name of 4-(2,3-dihydroxypropylamino)-2-methylsulfanylpyrimidine-5-carbaldehyde (CID 10728927) is 4-(2,3-dihydroxypropylamino)-2-methylsulfanylpyrimidine-5-carbaldehyde.
What is the SMILES notation for 4-(2,3-dihydroxypropylamino)-2-methylsulfanylpyrimidine-5-carbaldehyde?
The canonical SMILES for 4-(2,3-dihydroxypropylamino)-2-methylsulfanylpyrimidine-5-carbaldehyde is CSc1ncc(C=O)c(NCC(O)CO)n1.
What is the InChIKey of 4-(2,3-dihydroxypropylamino)-2-methylsulfanylpyrimidine-5-carbaldehyde?
The InChIKey is PXBMBWSVXMIZOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O3S/c1-16-9-11-2-6(4-13)8(12-9)10-3-7(15)5-14/h2,4,7,14-15H,3,5H2,1H3,(H,10,11,12).
What are the key properties of 4-(2,3-dihydroxypropylamino)-2-methylsulfanylpyrimidine-5-carbaldehyde?
4-(2,3-dihydroxypropylamino)-2-methylsulfanylpyrimidine-5-carbaldehyde has a molecular weight of 243.29 g/mol, XLogP of -0.22, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydroxypropylamino)-2-methylsulfanylpyrimidine-5-carbaldehyde is sourced from PubChem (CID 10728927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).