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

C21H28N4O7 — CID 158023903

IUPAC3-(carboxymethyl)-3-hydroxypentanedioic acid;5-ethyl-N-propan-2-yl-2-pyridin-2-ylpyrimidin-4-amine
SMILESCCc1cnc(-c2ccccn2)nc1NC(C)C.O=C(O)CC(O)(CC(=O)O)CC(=O)O
InChIInChI=1S/C14H18N4.C7H10O7/c1-4-11-9-16-14(12-7-5-6-8-15-12)18-13(11)17-10(2)3;8-4(9)1-7(14,2-5(10)11)3-6(12)13/h5-10H,4H2,1-3H3,(H,16,17,18);14H,1-3H2,(H,8,9)(H,10,11)(H,12,13)
InChIKeyFGJPCVVOJXJUDA-UHFFFAOYSA-N
MW448.48 g/mol
LogP2.06
Rot. Bonds10

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

3-(carboxymethyl)-3-hydroxypentanedioic acid;5-ethyl-N-propan-2-yl-2-pyridin-2-ylpyrimidin-4-amine (PubChem CID 158023903) has the molecular formula C21H28N4O7 and a molecular weight of 448.48 g/mol. Its IUPAC name is 3-(carboxymethyl)-3-hydroxypentanedioic acid;5-ethyl-N-propan-2-yl-2-pyridin-2-ylpyrimidin-4-amine.

Molecular Properties

Compound Name3-(carboxymethyl)-3-hydroxypentanedioic acid;5-ethyl-N-propan-2-yl-2-pyridin-2-ylpyrimidin-4-amine
PubChem CID158023903
Molecular FormulaC21H28N4O7
Molecular Weight448.48 g/mol
Exact Mass448.20
IUPAC Name3-(carboxymethyl)-3-hydroxypentanedioic acid;5-ethyl-N-propan-2-yl-2-pyridin-2-ylpyrimidin-4-amine
SMILESCCc1cnc(-c2ccccn2)nc1NC(C)C.O=C(O)CC(O)(CC(=O)O)CC(=O)O
InChIInChI=1S/C14H18N4.C7H10O7/c1-4-11-9-16-14(12-7-5-6-8-15-12)18-13(11)17-10(2)3;8-4(9)1-7(14,2-5(10)11)3-6(12)13/h5-10H,4H2,1-3H3,(H,16,17,18);14H,1-3H2,(H,8,9)(H,10,11)(H,12,13)
InChIKeyFGJPCVVOJXJUDA-UHFFFAOYSA-N
XLogP2.06
TPSA182.83 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.48
LogP ≤ 52.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(carboxymethyl)-3-hydroxypentanedioic acid;5-ethyl-N-propan-2-yl-2-pyridin-2-ylpyrimidin-4-amine?
The IUPAC name of 3-(carboxymethyl)-3-hydroxypentanedioic acid;5-ethyl-N-propan-2-yl-2-pyridin-2-ylpyrimidin-4-amine (CID 158023903) is 3-(carboxymethyl)-3-hydroxypentanedioic acid;5-ethyl-N-propan-2-yl-2-pyridin-2-ylpyrimidin-4-amine.
What is the SMILES notation for 3-(carboxymethyl)-3-hydroxypentanedioic acid;5-ethyl-N-propan-2-yl-2-pyridin-2-ylpyrimidin-4-amine?
The canonical SMILES for 3-(carboxymethyl)-3-hydroxypentanedioic acid;5-ethyl-N-propan-2-yl-2-pyridin-2-ylpyrimidin-4-amine is CCc1cnc(-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-ethyl-N-propan-2-yl-2-pyridin-2-ylpyrimidin-4-amine?
The InChIKey is FGJPCVVOJXJUDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4.C7H10O7/c1-4-11-9-16-14(12-7-5-6-8-15-12)18-13(11)17-10(2)3;8-4(9)1-7(14,2-5(10)11)3-6(12)13/h5-10H,4H2,1-3H3,(H,16,17,18);14H,1-3H2,(H,8,9)(H,10,11)(H,12,13).
What are the key properties of 3-(carboxymethyl)-3-hydroxypentanedioic acid;5-ethyl-N-propan-2-yl-2-pyridin-2-ylpyrimidin-4-amine?
3-(carboxymethyl)-3-hydroxypentanedioic acid;5-ethyl-N-propan-2-yl-2-pyridin-2-ylpyrimidin-4-amine has a molecular weight of 448.48 g/mol, XLogP of 2.06, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(carboxymethyl)-3-hydroxypentanedioic acid;5-ethyl-N-propan-2-yl-2-pyridin-2-ylpyrimidin-4-amine is sourced from PubChem (CID 158023903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).