6-[4-(5-amino-6-carbamoyl-2-pyridinyl)piperidin-1-yl]-2-chloropyrimidine-4-carboxylic acid

C16H17ClN6O3 — CID 121409332

IUPAC6-[4-(5-amino-6-carbamoyl-2-pyridinyl)piperidin-1-yl]-2-chloropyrimidine-4-carboxylic acid
SMILESNC(=O)c1nc(C2CCN(c3cc(C(=O)O)nc(Cl)n3)CC2)ccc1N
InChIInChI=1S/C16H17ClN6O3/c17-16-21-11(15(25)26)7-12(22-16)23-5-3-8(4-6-23)10-2-1-9(18)13(20-10)14(19)24/h1-2,7-8H,3-6,18H2,(H2,19,24)(H,25,26)
InChIKeyBRSQTWQOGHJDFX-UHFFFAOYSA-N
MW376.80 g/mol
LogP1.29
Rot. Bonds4

About 6-[4-(5-amino-6-carbamoyl-2-pyridinyl)piperidin-1-yl]-2-chloropyrimidine-4-carboxylic acid

6-[4-(5-amino-6-carbamoyl-2-pyridinyl)piperidin-1-yl]-2-chloropyrimidine-4-carboxylic acid (PubChem CID 121409332) has the molecular formula C16H17ClN6O3 and a molecular weight of 376.80 g/mol. Its IUPAC name is 6-[4-(5-amino-6-carbamoyl-2-pyridinyl)piperidin-1-yl]-2-chloropyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name6-[4-(5-amino-6-carbamoyl-2-pyridinyl)piperidin-1-yl]-2-chloropyrimidine-4-carboxylic acid
PubChem CID121409332
Molecular FormulaC16H17ClN6O3
Molecular Weight376.80 g/mol
Exact Mass376.11
IUPAC Name6-[4-(5-amino-6-carbamoyl-2-pyridinyl)piperidin-1-yl]-2-chloropyrimidine-4-carboxylic acid
SMILESNC(=O)c1nc(C2CCN(c3cc(C(=O)O)nc(Cl)n3)CC2)ccc1N
InChIInChI=1S/C16H17ClN6O3/c17-16-21-11(15(25)26)7-12(22-16)23-5-3-8(4-6-23)10-2-1-9(18)13(20-10)14(19)24/h1-2,7-8H,3-6,18H2,(H2,19,24)(H,25,26)
InChIKeyBRSQTWQOGHJDFX-UHFFFAOYSA-N
XLogP1.29
TPSA148.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.80
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(5-amino-6-carbamoyl-2-pyridinyl)piperidin-1-yl]-2-chloropyrimidine-4-carboxylic acid?
The IUPAC name of 6-[4-(5-amino-6-carbamoyl-2-pyridinyl)piperidin-1-yl]-2-chloropyrimidine-4-carboxylic acid (CID 121409332) is 6-[4-(5-amino-6-carbamoyl-2-pyridinyl)piperidin-1-yl]-2-chloropyrimidine-4-carboxylic acid.
What is the SMILES notation for 6-[4-(5-amino-6-carbamoyl-2-pyridinyl)piperidin-1-yl]-2-chloropyrimidine-4-carboxylic acid?
The canonical SMILES for 6-[4-(5-amino-6-carbamoyl-2-pyridinyl)piperidin-1-yl]-2-chloropyrimidine-4-carboxylic acid is NC(=O)c1nc(C2CCN(c3cc(C(=O)O)nc(Cl)n3)CC2)ccc1N.
What is the InChIKey of 6-[4-(5-amino-6-carbamoyl-2-pyridinyl)piperidin-1-yl]-2-chloropyrimidine-4-carboxylic acid?
The InChIKey is BRSQTWQOGHJDFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN6O3/c17-16-21-11(15(25)26)7-12(22-16)23-5-3-8(4-6-23)10-2-1-9(18)13(20-10)14(19)24/h1-2,7-8H,3-6,18H2,(H2,19,24)(H,25,26).
What are the key properties of 6-[4-(5-amino-6-carbamoyl-2-pyridinyl)piperidin-1-yl]-2-chloropyrimidine-4-carboxylic acid?
6-[4-(5-amino-6-carbamoyl-2-pyridinyl)piperidin-1-yl]-2-chloropyrimidine-4-carboxylic acid has a molecular weight of 376.80 g/mol, XLogP of 1.29, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(5-amino-6-carbamoyl-2-pyridinyl)piperidin-1-yl]-2-chloropyrimidine-4-carboxylic acid is sourced from PubChem (CID 121409332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).