5-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-N-methylbenzamide

C21H18ClN5O — CID 58072680

IUPAC5-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-N-methylbenzamide
SMILESCCc1ncnc(-c2ccc(Cl)c(C(=O)NC)c2)c1C#Cc1ccc(N)nc1
InChIInChI=1S/C21H18ClN5O/c1-3-18-15(7-4-13-5-9-19(23)25-11-13)20(27-12-26-18)14-6-8-17(22)16(10-14)21(28)24-2/h5-6,8-12H,3H2,1-2H3,(H2,23,25)(H,24,28)
InChIKeyDUNUKPZUSFAJGJ-UHFFFAOYSA-N
MW391.86 g/mol
LogP3.10
Rot. Bonds3

About 5-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-N-methylbenzamide

5-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-N-methylbenzamide (PubChem CID 58072680) has the molecular formula C21H18ClN5O and a molecular weight of 391.86 g/mol. Its IUPAC name is 5-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-N-methylbenzamide.

Molecular Properties

Compound Name5-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-N-methylbenzamide
PubChem CID58072680
Molecular FormulaC21H18ClN5O
Molecular Weight391.86 g/mol
Exact Mass391.12
IUPAC Name5-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-N-methylbenzamide
SMILESCCc1ncnc(-c2ccc(Cl)c(C(=O)NC)c2)c1C#Cc1ccc(N)nc1
InChIInChI=1S/C21H18ClN5O/c1-3-18-15(7-4-13-5-9-19(23)25-11-13)20(27-12-26-18)14-6-8-17(22)16(10-14)21(28)24-2/h5-6,8-12H,3H2,1-2H3,(H2,23,25)(H,24,28)
InChIKeyDUNUKPZUSFAJGJ-UHFFFAOYSA-N
XLogP3.10
TPSA93.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.86
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-N-methylbenzamide?
The IUPAC name of 5-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-N-methylbenzamide (CID 58072680) is 5-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-N-methylbenzamide.
What is the SMILES notation for 5-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-N-methylbenzamide?
The canonical SMILES for 5-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-N-methylbenzamide is CCc1ncnc(-c2ccc(Cl)c(C(=O)NC)c2)c1C#Cc1ccc(N)nc1.
What is the InChIKey of 5-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-N-methylbenzamide?
The InChIKey is DUNUKPZUSFAJGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN5O/c1-3-18-15(7-4-13-5-9-19(23)25-11-13)20(27-12-26-18)14-6-8-17(22)16(10-14)21(28)24-2/h5-6,8-12H,3H2,1-2H3,(H2,23,25)(H,24,28).
What are the key properties of 5-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-N-methylbenzamide?
5-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-N-methylbenzamide has a molecular weight of 391.86 g/mol, XLogP of 3.10, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-N-methylbenzamide is sourced from PubChem (CID 58072680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).