[3-amino-4-(5-chloro-4,6-dimethylpyrimidin-2-yl)-2,5-dihydropyrrol-1-yl]-(4-fluorophenyl)methanone

C17H16ClFN4O — CID 144755788

IUPAC[3-amino-4-(5-chloro-4,6-dimethylpyrimidin-2-yl)-2,5-dihydropyrrol-1-yl]-(4-fluorophenyl)methanone
SMILESCc1nc(C2=C(N)CN(C(=O)c3ccc(F)cc3)C2)nc(C)c1Cl
InChIInChI=1S/C17H16ClFN4O/c1-9-15(18)10(2)22-16(21-9)13-7-23(8-14(13)20)17(24)11-3-5-12(19)6-4-11/h3-6H,7-8,20H2,1-2H3
InChIKeyQCAGTRVJVJXGBU-UHFFFAOYSA-N
MW346.79 g/mol
LogP2.71
Rot. Bonds2

About [3-amino-4-(5-chloro-4,6-dimethylpyrimidin-2-yl)-2,5-dihydropyrrol-1-yl]-(4-fluorophenyl)methanone

[3-amino-4-(5-chloro-4,6-dimethylpyrimidin-2-yl)-2,5-dihydropyrrol-1-yl]-(4-fluorophenyl)methanone (PubChem CID 144755788) has the molecular formula C17H16ClFN4O and a molecular weight of 346.79 g/mol. Its IUPAC name is [3-amino-4-(5-chloro-4,6-dimethylpyrimidin-2-yl)-2,5-dihydropyrrol-1-yl]-(4-fluorophenyl)methanone.

Molecular Properties

Compound Name[3-amino-4-(5-chloro-4,6-dimethylpyrimidin-2-yl)-2,5-dihydropyrrol-1-yl]-(4-fluorophenyl)methanone
PubChem CID144755788
Molecular FormulaC17H16ClFN4O
Molecular Weight346.79 g/mol
Exact Mass346.10
IUPAC Name[3-amino-4-(5-chloro-4,6-dimethylpyrimidin-2-yl)-2,5-dihydropyrrol-1-yl]-(4-fluorophenyl)methanone
SMILESCc1nc(C2=C(N)CN(C(=O)c3ccc(F)cc3)C2)nc(C)c1Cl
InChIInChI=1S/C17H16ClFN4O/c1-9-15(18)10(2)22-16(21-9)13-7-23(8-14(13)20)17(24)11-3-5-12(19)6-4-11/h3-6H,7-8,20H2,1-2H3
InChIKeyQCAGTRVJVJXGBU-UHFFFAOYSA-N
XLogP2.71
TPSA72.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.79
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-amino-4-(5-chloro-4,6-dimethylpyrimidin-2-yl)-2,5-dihydropyrrol-1-yl]-(4-fluorophenyl)methanone?
The IUPAC name of [3-amino-4-(5-chloro-4,6-dimethylpyrimidin-2-yl)-2,5-dihydropyrrol-1-yl]-(4-fluorophenyl)methanone (CID 144755788) is [3-amino-4-(5-chloro-4,6-dimethylpyrimidin-2-yl)-2,5-dihydropyrrol-1-yl]-(4-fluorophenyl)methanone.
What is the SMILES notation for [3-amino-4-(5-chloro-4,6-dimethylpyrimidin-2-yl)-2,5-dihydropyrrol-1-yl]-(4-fluorophenyl)methanone?
The canonical SMILES for [3-amino-4-(5-chloro-4,6-dimethylpyrimidin-2-yl)-2,5-dihydropyrrol-1-yl]-(4-fluorophenyl)methanone is Cc1nc(C2=C(N)CN(C(=O)c3ccc(F)cc3)C2)nc(C)c1Cl.
What is the InChIKey of [3-amino-4-(5-chloro-4,6-dimethylpyrimidin-2-yl)-2,5-dihydropyrrol-1-yl]-(4-fluorophenyl)methanone?
The InChIKey is QCAGTRVJVJXGBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClFN4O/c1-9-15(18)10(2)22-16(21-9)13-7-23(8-14(13)20)17(24)11-3-5-12(19)6-4-11/h3-6H,7-8,20H2,1-2H3.
What are the key properties of [3-amino-4-(5-chloro-4,6-dimethylpyrimidin-2-yl)-2,5-dihydropyrrol-1-yl]-(4-fluorophenyl)methanone?
[3-amino-4-(5-chloro-4,6-dimethylpyrimidin-2-yl)-2,5-dihydropyrrol-1-yl]-(4-fluorophenyl)methanone has a molecular weight of 346.79 g/mol, XLogP of 2.71, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-4-(5-chloro-4,6-dimethylpyrimidin-2-yl)-2,5-dihydropyrrol-1-yl]-(4-fluorophenyl)methanone is sourced from PubChem (CID 144755788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).