3-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-5-chloro-N,N-dimethylbenzamide

C21H18ClN5O — CID 58072785

IUPAC3-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-5-chloro-N,N-dimethylbenzamide
SMILESCc1ncnc(-c2cc(Cl)cc(C(=O)N(C)C)c2)c1C#Cc1ccc(N)nc1
InChIInChI=1S/C21H18ClN5O/c1-13-18(6-4-14-5-7-19(23)24-11-14)20(26-12-25-13)15-8-16(10-17(22)9-15)21(28)27(2)3/h5,7-12H,1-3H3,(H2,23,24)
InChIKeyRBSJKRGQWCFSJB-UHFFFAOYSA-N
MW391.86 g/mol
LogP3.18
Rot. Bonds2

About 3-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-5-chloro-N,N-dimethylbenzamide

3-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-5-chloro-N,N-dimethylbenzamide (PubChem CID 58072785) has the molecular formula C21H18ClN5O and a molecular weight of 391.86 g/mol. Its IUPAC name is 3-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-5-chloro-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-5-chloro-N,N-dimethylbenzamide
PubChem CID58072785
Molecular FormulaC21H18ClN5O
Molecular Weight391.86 g/mol
Exact Mass391.12
IUPAC Name3-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-5-chloro-N,N-dimethylbenzamide
SMILESCc1ncnc(-c2cc(Cl)cc(C(=O)N(C)C)c2)c1C#Cc1ccc(N)nc1
InChIInChI=1S/C21H18ClN5O/c1-13-18(6-4-14-5-7-19(23)24-11-14)20(26-12-25-13)15-8-16(10-17(22)9-15)21(28)27(2)3/h5,7-12H,1-3H3,(H2,23,24)
InChIKeyRBSJKRGQWCFSJB-UHFFFAOYSA-N
XLogP3.18
TPSA85.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.86
LogP ≤ 53.18
H-Bond Donors ≤ 51
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 3-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-5-chloro-N,N-dimethylbenzamide?
The IUPAC name of 3-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-5-chloro-N,N-dimethylbenzamide (CID 58072785) is 3-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-5-chloro-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-5-chloro-N,N-dimethylbenzamide?
The canonical SMILES for 3-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-5-chloro-N,N-dimethylbenzamide is Cc1ncnc(-c2cc(Cl)cc(C(=O)N(C)C)c2)c1C#Cc1ccc(N)nc1.
What is the InChIKey of 3-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-5-chloro-N,N-dimethylbenzamide?
The InChIKey is RBSJKRGQWCFSJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN5O/c1-13-18(6-4-14-5-7-19(23)24-11-14)20(26-12-25-13)15-8-16(10-17(22)9-15)21(28)27(2)3/h5,7-12H,1-3H3,(H2,23,24).
What are the key properties of 3-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-5-chloro-N,N-dimethylbenzamide?
3-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-5-chloro-N,N-dimethylbenzamide has a molecular weight of 391.86 g/mol, XLogP of 3.18, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-5-chloro-N,N-dimethylbenzamide is sourced from PubChem (CID 58072785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).