2-hydroxypropane-1,2,3-tricarboxylic acid;5-methoxy-N-propan-2-yl-2-pyridin-2-ylpyrimidin-4-amine

C19H24N4O8 — CID 70872885

IUPAC2-hydroxypropane-1,2,3-tricarboxylic acid;5-methoxy-N-propan-2-yl-2-pyridin-2-ylpyrimidin-4-amine
SMILESCOc1cnc(-c2ccccn2)nc1NC(C)C.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C13H16N4O.C6H8O7/c1-9(2)16-13-11(18-3)8-15-12(17-13)10-6-4-5-7-14-10;7-3(8)1-6(13,5(11)12)2-4(9)10/h4-9H,1-3H3,(H,15,16,17);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyAGAIUMAHTPVXEM-UHFFFAOYSA-N
MW436.42 g/mol
LogP1.12
Rot. Bonds9

About 2-hydroxypropane-1,2,3-tricarboxylic acid;5-methoxy-N-propan-2-yl-2-pyridin-2-ylpyrimidin-4-amine

2-hydroxypropane-1,2,3-tricarboxylic acid;5-methoxy-N-propan-2-yl-2-pyridin-2-ylpyrimidin-4-amine (PubChem CID 70872885) has the molecular formula C19H24N4O8 and a molecular weight of 436.42 g/mol. Its IUPAC name is 2-hydroxypropane-1,2,3-tricarboxylic acid;5-methoxy-N-propan-2-yl-2-pyridin-2-ylpyrimidin-4-amine.

Molecular Properties

Compound Name2-hydroxypropane-1,2,3-tricarboxylic acid;5-methoxy-N-propan-2-yl-2-pyridin-2-ylpyrimidin-4-amine
PubChem CID70872885
Molecular FormulaC19H24N4O8
Molecular Weight436.42 g/mol
Exact Mass436.16
IUPAC Name2-hydroxypropane-1,2,3-tricarboxylic acid;5-methoxy-N-propan-2-yl-2-pyridin-2-ylpyrimidin-4-amine
SMILESCOc1cnc(-c2ccccn2)nc1NC(C)C.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C13H16N4O.C6H8O7/c1-9(2)16-13-11(18-3)8-15-12(17-13)10-6-4-5-7-14-10;7-3(8)1-6(13,5(11)12)2-4(9)10/h4-9H,1-3H3,(H,15,16,17);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyAGAIUMAHTPVXEM-UHFFFAOYSA-N
XLogP1.12
TPSA192.06 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.42
LogP ≤ 51.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxypropane-1,2,3-tricarboxylic acid;5-methoxy-N-propan-2-yl-2-pyridin-2-ylpyrimidin-4-amine?
The IUPAC name of 2-hydroxypropane-1,2,3-tricarboxylic acid;5-methoxy-N-propan-2-yl-2-pyridin-2-ylpyrimidin-4-amine (CID 70872885) is 2-hydroxypropane-1,2,3-tricarboxylic acid;5-methoxy-N-propan-2-yl-2-pyridin-2-ylpyrimidin-4-amine.
What is the SMILES notation for 2-hydroxypropane-1,2,3-tricarboxylic acid;5-methoxy-N-propan-2-yl-2-pyridin-2-ylpyrimidin-4-amine?
The canonical SMILES for 2-hydroxypropane-1,2,3-tricarboxylic acid;5-methoxy-N-propan-2-yl-2-pyridin-2-ylpyrimidin-4-amine is COc1cnc(-c2ccccn2)nc1NC(C)C.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 2-hydroxypropane-1,2,3-tricarboxylic acid;5-methoxy-N-propan-2-yl-2-pyridin-2-ylpyrimidin-4-amine?
The InChIKey is AGAIUMAHTPVXEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O.C6H8O7/c1-9(2)16-13-11(18-3)8-15-12(17-13)10-6-4-5-7-14-10;7-3(8)1-6(13,5(11)12)2-4(9)10/h4-9H,1-3H3,(H,15,16,17);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).
What are the key properties of 2-hydroxypropane-1,2,3-tricarboxylic acid;5-methoxy-N-propan-2-yl-2-pyridin-2-ylpyrimidin-4-amine?
2-hydroxypropane-1,2,3-tricarboxylic acid;5-methoxy-N-propan-2-yl-2-pyridin-2-ylpyrimidin-4-amine has a molecular weight of 436.42 g/mol, XLogP of 1.12, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxypropane-1,2,3-tricarboxylic acid;5-methoxy-N-propan-2-yl-2-pyridin-2-ylpyrimidin-4-amine is sourced from PubChem (CID 70872885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).