2-hydroxypropane-1,2,3-tricarboxylic acid;5-methylpyrimidine-2,4-diamine

C11H16N4O7 — CID 174627972

IUPAC2-hydroxypropane-1,2,3-tricarboxylic acid;5-methylpyrimidine-2,4-diamine
SMILESCc1cnc(N)nc1N.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C6H8O7.C5H8N4/c7-3(8)1-6(13,5(11)12)2-4(9)10;1-3-2-8-5(7)9-4(3)6/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);2H,1H3,(H4,6,7,8,9)
InChIKeyGEGPRJSCNBIGLS-UHFFFAOYSA-N
MW316.27 g/mol
LogP-1.30
Rot. Bonds5

About 2-hydroxypropane-1,2,3-tricarboxylic acid;5-methylpyrimidine-2,4-diamine

2-hydroxypropane-1,2,3-tricarboxylic acid;5-methylpyrimidine-2,4-diamine (PubChem CID 174627972) has the molecular formula C11H16N4O7 and a molecular weight of 316.27 g/mol. Its IUPAC name is 2-hydroxypropane-1,2,3-tricarboxylic acid;5-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-hydroxypropane-1,2,3-tricarboxylic acid;5-methylpyrimidine-2,4-diamine
PubChem CID174627972
Molecular FormulaC11H16N4O7
Molecular Weight316.27 g/mol
Exact Mass316.10
IUPAC Name2-hydroxypropane-1,2,3-tricarboxylic acid;5-methylpyrimidine-2,4-diamine
SMILESCc1cnc(N)nc1N.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C6H8O7.C5H8N4/c7-3(8)1-6(13,5(11)12)2-4(9)10;1-3-2-8-5(7)9-4(3)6/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);2H,1H3,(H4,6,7,8,9)
InChIKeyGEGPRJSCNBIGLS-UHFFFAOYSA-N
XLogP-1.30
TPSA209.95 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.27
LogP ≤ 5-1.30
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxypropane-1,2,3-tricarboxylic acid;5-methylpyrimidine-2,4-diamine?
The IUPAC name of 2-hydroxypropane-1,2,3-tricarboxylic acid;5-methylpyrimidine-2,4-diamine (CID 174627972) is 2-hydroxypropane-1,2,3-tricarboxylic acid;5-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 2-hydroxypropane-1,2,3-tricarboxylic acid;5-methylpyrimidine-2,4-diamine?
The canonical SMILES for 2-hydroxypropane-1,2,3-tricarboxylic acid;5-methylpyrimidine-2,4-diamine is Cc1cnc(N)nc1N.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 2-hydroxypropane-1,2,3-tricarboxylic acid;5-methylpyrimidine-2,4-diamine?
The InChIKey is GEGPRJSCNBIGLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O7.C5H8N4/c7-3(8)1-6(13,5(11)12)2-4(9)10;1-3-2-8-5(7)9-4(3)6/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);2H,1H3,(H4,6,7,8,9).
What are the key properties of 2-hydroxypropane-1,2,3-tricarboxylic acid;5-methylpyrimidine-2,4-diamine?
2-hydroxypropane-1,2,3-tricarboxylic acid;5-methylpyrimidine-2,4-diamine has a molecular weight of 316.27 g/mol, XLogP of -1.30, 5 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxypropane-1,2,3-tricarboxylic acid;5-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 174627972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).