3-(carboxymethyl)-3-hydroxypentanedioic acid;5-methoxy-N-propan-2-yl-2-pyridin-2-ylpyrimidin-4-amine

C20H26N4O8 — CID 53234789

IUPAC3-(carboxymethyl)-3-hydroxypentanedioic 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)CC(=O)O
InChIInChI=1S/C13H16N4O.C7H10O7/c1-9(2)16-13-11(18-3)8-15-12(17-13)10-6-4-5-7-14-10;8-4(9)1-7(14,2-5(10)11)3-6(12)13/h4-9H,1-3H3,(H,15,16,17);14H,1-3H2,(H,8,9)(H,10,11)(H,12,13)
InChIKeyCDGNODLMOINNGT-UHFFFAOYSA-N
MW450.45 g/mol
LogP1.51
Rot. Bonds10

About 3-(carboxymethyl)-3-hydroxypentanedioic acid;5-methoxy-N-propan-2-yl-2-pyridin-2-ylpyrimidin-4-amine

3-(carboxymethyl)-3-hydroxypentanedioic acid;5-methoxy-N-propan-2-yl-2-pyridin-2-ylpyrimidin-4-amine (PubChem CID 53234789) has the molecular formula C20H26N4O8 and a molecular weight of 450.45 g/mol. Its IUPAC name is 3-(carboxymethyl)-3-hydroxypentanedioic acid;5-methoxy-N-propan-2-yl-2-pyridin-2-ylpyrimidin-4-amine.

Molecular Properties

Compound Name3-(carboxymethyl)-3-hydroxypentanedioic acid;5-methoxy-N-propan-2-yl-2-pyridin-2-ylpyrimidin-4-amine
PubChem CID53234789
Molecular FormulaC20H26N4O8
Molecular Weight450.45 g/mol
Exact Mass450.18
IUPAC Name3-(carboxymethyl)-3-hydroxypentanedioic 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)CC(=O)O
InChIInChI=1S/C13H16N4O.C7H10O7/c1-9(2)16-13-11(18-3)8-15-12(17-13)10-6-4-5-7-14-10;8-4(9)1-7(14,2-5(10)11)3-6(12)13/h4-9H,1-3H3,(H,15,16,17);14H,1-3H2,(H,8,9)(H,10,11)(H,12,13)
InChIKeyCDGNODLMOINNGT-UHFFFAOYSA-N
XLogP1.51
TPSA192.06 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.45
LogP ≤ 51.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-(carboxymethyl)-3-hydroxypentanedioic acid;5-methoxy-N-propan-2-yl-2-pyridin-2-ylpyrimidin-4-amine?
The IUPAC name of 3-(carboxymethyl)-3-hydroxypentanedioic acid;5-methoxy-N-propan-2-yl-2-pyridin-2-ylpyrimidin-4-amine (CID 53234789) is 3-(carboxymethyl)-3-hydroxypentanedioic acid;5-methoxy-N-propan-2-yl-2-pyridin-2-ylpyrimidin-4-amine.
What is the SMILES notation for 3-(carboxymethyl)-3-hydroxypentanedioic acid;5-methoxy-N-propan-2-yl-2-pyridin-2-ylpyrimidin-4-amine?
The canonical SMILES for 3-(carboxymethyl)-3-hydroxypentanedioic 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)CC(=O)O.
What is the InChIKey of 3-(carboxymethyl)-3-hydroxypentanedioic acid;5-methoxy-N-propan-2-yl-2-pyridin-2-ylpyrimidin-4-amine?
The InChIKey is CDGNODLMOINNGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O.C7H10O7/c1-9(2)16-13-11(18-3)8-15-12(17-13)10-6-4-5-7-14-10;8-4(9)1-7(14,2-5(10)11)3-6(12)13/h4-9H,1-3H3,(H,15,16,17);14H,1-3H2,(H,8,9)(H,10,11)(H,12,13).
What are the key properties of 3-(carboxymethyl)-3-hydroxypentanedioic acid;5-methoxy-N-propan-2-yl-2-pyridin-2-ylpyrimidin-4-amine?
3-(carboxymethyl)-3-hydroxypentanedioic acid;5-methoxy-N-propan-2-yl-2-pyridin-2-ylpyrimidin-4-amine has a molecular weight of 450.45 g/mol, XLogP of 1.51, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(carboxymethyl)-3-hydroxypentanedioic acid;5-methoxy-N-propan-2-yl-2-pyridin-2-ylpyrimidin-4-amine is sourced from PubChem (CID 53234789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).