1-(5-chloro-2-ethylphenyl)-4-[6-(methylamino)pyrimidin-4-yl]pyrrole-2-carboxamide

C18H18ClN5O — CID 73056519

IUPAC1-(5-chloro-2-ethylphenyl)-4-[6-(methylamino)pyrimidin-4-yl]pyrrole-2-carboxamide
SMILESCCc1ccc(Cl)cc1-n1cc(-c2cc(NC)ncn2)cc1C(N)=O
InChIInChI=1S/C18H18ClN5O/c1-3-11-4-5-13(19)7-15(11)24-9-12(6-16(24)18(20)25)14-8-17(21-2)23-10-22-14/h4-10H,3H2,1-2H3,(H2,20,25)(H,21,22,23)
InChIKeyAQIROXWVNRWNRS-UHFFFAOYSA-N
MW355.83 g/mol
LogP3.29
Rot. Bonds5

About 1-(5-chloro-2-ethylphenyl)-4-[6-(methylamino)pyrimidin-4-yl]pyrrole-2-carboxamide

1-(5-chloro-2-ethylphenyl)-4-[6-(methylamino)pyrimidin-4-yl]pyrrole-2-carboxamide (PubChem CID 73056519) has the molecular formula C18H18ClN5O and a molecular weight of 355.83 g/mol. Its IUPAC name is 1-(5-chloro-2-ethylphenyl)-4-[6-(methylamino)pyrimidin-4-yl]pyrrole-2-carboxamide.

Molecular Properties

Compound Name1-(5-chloro-2-ethylphenyl)-4-[6-(methylamino)pyrimidin-4-yl]pyrrole-2-carboxamide
PubChem CID73056519
Molecular FormulaC18H18ClN5O
Molecular Weight355.83 g/mol
Exact Mass355.12
IUPAC Name1-(5-chloro-2-ethylphenyl)-4-[6-(methylamino)pyrimidin-4-yl]pyrrole-2-carboxamide
SMILESCCc1ccc(Cl)cc1-n1cc(-c2cc(NC)ncn2)cc1C(N)=O
InChIInChI=1S/C18H18ClN5O/c1-3-11-4-5-13(19)7-15(11)24-9-12(6-16(24)18(20)25)14-8-17(21-2)23-10-22-14/h4-10H,3H2,1-2H3,(H2,20,25)(H,21,22,23)
InChIKeyAQIROXWVNRWNRS-UHFFFAOYSA-N
XLogP3.29
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.83
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-ethylphenyl)-4-[6-(methylamino)pyrimidin-4-yl]pyrrole-2-carboxamide?
The IUPAC name of 1-(5-chloro-2-ethylphenyl)-4-[6-(methylamino)pyrimidin-4-yl]pyrrole-2-carboxamide (CID 73056519) is 1-(5-chloro-2-ethylphenyl)-4-[6-(methylamino)pyrimidin-4-yl]pyrrole-2-carboxamide.
What is the SMILES notation for 1-(5-chloro-2-ethylphenyl)-4-[6-(methylamino)pyrimidin-4-yl]pyrrole-2-carboxamide?
The canonical SMILES for 1-(5-chloro-2-ethylphenyl)-4-[6-(methylamino)pyrimidin-4-yl]pyrrole-2-carboxamide is CCc1ccc(Cl)cc1-n1cc(-c2cc(NC)ncn2)cc1C(N)=O.
What is the InChIKey of 1-(5-chloro-2-ethylphenyl)-4-[6-(methylamino)pyrimidin-4-yl]pyrrole-2-carboxamide?
The InChIKey is AQIROXWVNRWNRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN5O/c1-3-11-4-5-13(19)7-15(11)24-9-12(6-16(24)18(20)25)14-8-17(21-2)23-10-22-14/h4-10H,3H2,1-2H3,(H2,20,25)(H,21,22,23).
What are the key properties of 1-(5-chloro-2-ethylphenyl)-4-[6-(methylamino)pyrimidin-4-yl]pyrrole-2-carboxamide?
1-(5-chloro-2-ethylphenyl)-4-[6-(methylamino)pyrimidin-4-yl]pyrrole-2-carboxamide has a molecular weight of 355.83 g/mol, XLogP of 3.29, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-ethylphenyl)-4-[6-(methylamino)pyrimidin-4-yl]pyrrole-2-carboxamide is sourced from PubChem (CID 73056519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).