2-[2-[2-(2-methylpropanoylamino)ethylamino]pyrimidin-4-yl]pyridine-4-carboxylic acid

C16H19N5O3 — CID 70788863

IUPAC2-[2-[2-(2-methylpropanoylamino)ethylamino]pyrimidin-4-yl]pyridine-4-carboxylic acid
SMILESCC(C)C(=O)NCCNc1nccc(-c2cc(C(=O)O)ccn2)n1
InChIInChI=1S/C16H19N5O3/c1-10(2)14(22)18-7-8-20-16-19-6-4-12(21-16)13-9-11(15(23)24)3-5-17-13/h3-6,9-10H,7-8H2,1-2H3,(H,18,22)(H,23,24)(H,19,20,21)
InChIKeyAMLNHRVWGSQMQM-UHFFFAOYSA-N
MW329.36 g/mol
LogP1.42
Rot. Bonds7

About 2-[2-[2-(2-methylpropanoylamino)ethylamino]pyrimidin-4-yl]pyridine-4-carboxylic acid

2-[2-[2-(2-methylpropanoylamino)ethylamino]pyrimidin-4-yl]pyridine-4-carboxylic acid (PubChem CID 70788863) has the molecular formula C16H19N5O3 and a molecular weight of 329.36 g/mol. Its IUPAC name is 2-[2-[2-(2-methylpropanoylamino)ethylamino]pyrimidin-4-yl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-[2-(2-methylpropanoylamino)ethylamino]pyrimidin-4-yl]pyridine-4-carboxylic acid
PubChem CID70788863
Molecular FormulaC16H19N5O3
Molecular Weight329.36 g/mol
Exact Mass329.15
IUPAC Name2-[2-[2-(2-methylpropanoylamino)ethylamino]pyrimidin-4-yl]pyridine-4-carboxylic acid
SMILESCC(C)C(=O)NCCNc1nccc(-c2cc(C(=O)O)ccn2)n1
InChIInChI=1S/C16H19N5O3/c1-10(2)14(22)18-7-8-20-16-19-6-4-12(21-16)13-9-11(15(23)24)3-5-17-13/h3-6,9-10H,7-8H2,1-2H3,(H,18,22)(H,23,24)(H,19,20,21)
InChIKeyAMLNHRVWGSQMQM-UHFFFAOYSA-N
XLogP1.42
TPSA117.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

CID 779302
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CID 23582514
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CID 45377880
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CID 45378188
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CID 25190895
CID 25190895
CID 56587958
CID 56587958
CID 16748789
CID 16748789
CID 44570855
CID 44570855
CID 59608285
CID 59608285
CID 10402880
CID 10402880
CID 26343175
CID 26343175
CID 72200351
CID 72200351

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(2-methylpropanoylamino)ethylamino]pyrimidin-4-yl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[2-[2-(2-methylpropanoylamino)ethylamino]pyrimidin-4-yl]pyridine-4-carboxylic acid (CID 70788863) is 2-[2-[2-(2-methylpropanoylamino)ethylamino]pyrimidin-4-yl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[2-[2-(2-methylpropanoylamino)ethylamino]pyrimidin-4-yl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[2-[2-(2-methylpropanoylamino)ethylamino]pyrimidin-4-yl]pyridine-4-carboxylic acid is CC(C)C(=O)NCCNc1nccc(-c2cc(C(=O)O)ccn2)n1.
What is the InChIKey of 2-[2-[2-(2-methylpropanoylamino)ethylamino]pyrimidin-4-yl]pyridine-4-carboxylic acid?
The InChIKey is AMLNHRVWGSQMQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O3/c1-10(2)14(22)18-7-8-20-16-19-6-4-12(21-16)13-9-11(15(23)24)3-5-17-13/h3-6,9-10H,7-8H2,1-2H3,(H,18,22)(H,23,24)(H,19,20,21).
What are the key properties of 2-[2-[2-(2-methylpropanoylamino)ethylamino]pyrimidin-4-yl]pyridine-4-carboxylic acid?
2-[2-[2-(2-methylpropanoylamino)ethylamino]pyrimidin-4-yl]pyridine-4-carboxylic acid has a molecular weight of 329.36 g/mol, XLogP of 1.42, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(2-methylpropanoylamino)ethylamino]pyrimidin-4-yl]pyridine-4-carboxylic acid is sourced from PubChem (CID 70788863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).