2-hydroxypropane-1,2,3-tricarboxylic acid;2-pyridin-3-yl-4-(pyrrolidin-1-ylmethyl)pyrimidine

C20H24N4O7 — CID 118747394

IUPAC2-hydroxypropane-1,2,3-tricarboxylic acid;2-pyridin-3-yl-4-(pyrrolidin-1-ylmethyl)pyrimidine
SMILESO=C(O)CC(O)(CC(=O)O)C(=O)O.c1cncc(-c2nccc(CN3CCCC3)n2)c1
InChIInChI=1S/C14H16N4.C6H8O7/c1-2-9-18(8-1)11-13-5-7-16-14(17-13)12-4-3-6-15-10-12;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-7,10H,1-2,8-9,11H2;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeySOCGPRDQHQECQN-UHFFFAOYSA-N
MW432.43 g/mol
LogP0.89
Rot. Bonds8

About 2-hydroxypropane-1,2,3-tricarboxylic acid;2-pyridin-3-yl-4-(pyrrolidin-1-ylmethyl)pyrimidine

2-hydroxypropane-1,2,3-tricarboxylic acid;2-pyridin-3-yl-4-(pyrrolidin-1-ylmethyl)pyrimidine (PubChem CID 118747394) has the molecular formula C20H24N4O7 and a molecular weight of 432.43 g/mol. Its IUPAC name is 2-hydroxypropane-1,2,3-tricarboxylic acid;2-pyridin-3-yl-4-(pyrrolidin-1-ylmethyl)pyrimidine.

Molecular Properties

Compound Name2-hydroxypropane-1,2,3-tricarboxylic acid;2-pyridin-3-yl-4-(pyrrolidin-1-ylmethyl)pyrimidine
PubChem CID118747394
Molecular FormulaC20H24N4O7
Molecular Weight432.43 g/mol
Exact Mass432.16
IUPAC Name2-hydroxypropane-1,2,3-tricarboxylic acid;2-pyridin-3-yl-4-(pyrrolidin-1-ylmethyl)pyrimidine
SMILESO=C(O)CC(O)(CC(=O)O)C(=O)O.c1cncc(-c2nccc(CN3CCCC3)n2)c1
InChIInChI=1S/C14H16N4.C6H8O7/c1-2-9-18(8-1)11-13-5-7-16-14(17-13)12-4-3-6-15-10-12;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-7,10H,1-2,8-9,11H2;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeySOCGPRDQHQECQN-UHFFFAOYSA-N
XLogP0.89
TPSA174.04 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.43
LogP ≤ 50.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxypropane-1,2,3-tricarboxylic acid;2-pyridin-3-yl-4-(pyrrolidin-1-ylmethyl)pyrimidine?
The IUPAC name of 2-hydroxypropane-1,2,3-tricarboxylic acid;2-pyridin-3-yl-4-(pyrrolidin-1-ylmethyl)pyrimidine (CID 118747394) is 2-hydroxypropane-1,2,3-tricarboxylic acid;2-pyridin-3-yl-4-(pyrrolidin-1-ylmethyl)pyrimidine.
What is the SMILES notation for 2-hydroxypropane-1,2,3-tricarboxylic acid;2-pyridin-3-yl-4-(pyrrolidin-1-ylmethyl)pyrimidine?
The canonical SMILES for 2-hydroxypropane-1,2,3-tricarboxylic acid;2-pyridin-3-yl-4-(pyrrolidin-1-ylmethyl)pyrimidine is O=C(O)CC(O)(CC(=O)O)C(=O)O.c1cncc(-c2nccc(CN3CCCC3)n2)c1.
What is the InChIKey of 2-hydroxypropane-1,2,3-tricarboxylic acid;2-pyridin-3-yl-4-(pyrrolidin-1-ylmethyl)pyrimidine?
The InChIKey is SOCGPRDQHQECQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4.C6H8O7/c1-2-9-18(8-1)11-13-5-7-16-14(17-13)12-4-3-6-15-10-12;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-7,10H,1-2,8-9,11H2;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;2-pyridin-3-yl-4-(pyrrolidin-1-ylmethyl)pyrimidine?
2-hydroxypropane-1,2,3-tricarboxylic acid;2-pyridin-3-yl-4-(pyrrolidin-1-ylmethyl)pyrimidine has a molecular weight of 432.43 g/mol, XLogP of 0.89, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxypropane-1,2,3-tricarboxylic acid;2-pyridin-3-yl-4-(pyrrolidin-1-ylmethyl)pyrimidine is sourced from PubChem (CID 118747394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).