azepan-1-yl-[2-(3,4-dichloroanilino)-6-methylpyrimidin-4-yl]methanone

C18H20Cl2N4O — CID 109334507

IUPACazepan-1-yl-[2-(3,4-dichloroanilino)-6-methylpyrimidin-4-yl]methanone
SMILESCc1cc(C(=O)N2CCCCCC2)nc(Nc2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C18H20Cl2N4O/c1-12-10-16(17(25)24-8-4-2-3-5-9-24)23-18(21-12)22-13-6-7-14(19)15(20)11-13/h6-7,10-11H,2-5,8-9H2,1H3,(H,21,22,23)
InChIKeyJJXVDNMABTXLEX-UHFFFAOYSA-N
MW379.29 g/mol
LogP4.85
Rot. Bonds3

About azepan-1-yl-[2-(3,4-dichloroanilino)-6-methylpyrimidin-4-yl]methanone

azepan-1-yl-[2-(3,4-dichloroanilino)-6-methylpyrimidin-4-yl]methanone (PubChem CID 109334507) has the molecular formula C18H20Cl2N4O and a molecular weight of 379.29 g/mol. Its IUPAC name is azepan-1-yl-[2-(3,4-dichloroanilino)-6-methylpyrimidin-4-yl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[2-(3,4-dichloroanilino)-6-methylpyrimidin-4-yl]methanone
PubChem CID109334507
Molecular FormulaC18H20Cl2N4O
Molecular Weight379.29 g/mol
Exact Mass378.10
IUPAC Nameazepan-1-yl-[2-(3,4-dichloroanilino)-6-methylpyrimidin-4-yl]methanone
SMILESCc1cc(C(=O)N2CCCCCC2)nc(Nc2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C18H20Cl2N4O/c1-12-10-16(17(25)24-8-4-2-3-5-9-24)23-18(21-12)22-13-6-7-14(19)15(20)11-13/h6-7,10-11H,2-5,8-9H2,1H3,(H,21,22,23)
InChIKeyJJXVDNMABTXLEX-UHFFFAOYSA-N
XLogP4.85
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.29
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

azepan-1-yl-[2-(3,5-dichloroanilino)-6-methylpyrimidin-4-yl]methanone
CID 109334510
[2-(3,4-difluoroanilino)-6-methylpyrimidin-4-yl]-pyrrolidin-1-ylmethanone
CID 109321909
[2-(2,6-dichloroanilino)-6-methylpyrimidin-4-yl]-pyrrolidin-1-ylmethanone
CID 109321897
[2-(4-bromo-3-methylanilino)-6-methylpyrimidin-4-yl]-pyrrolidin-1-ylmethanone
CID 109321881
[2-(3,4-dimethoxyanilino)-6-methylpyrimidin-4-yl]-pyrrolidin-1-ylmethanone
CID 109321853
[2-[4-(dimethylamino)anilino]-6-methylpyrimidin-4-yl]-pyrrolidin-1-ylmethanone
CID 109321866
[2-(3-chloro-4-fluoroanilino)-6-methylpyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone
CID 109326229
[2-[4-(diethylamino)anilino]-6-methylpyrimidin-4-yl]-pyrrolidin-1-ylmethanone
CID 109321867
N-[4-[[4-(4-acetylpiperazine-1-carbonyl)-6-methylpyrimidin-2-yl]amino]phenyl]acetamide
CID 109326748
[2-(4-chloro-2-methylanilino)-6-methylpyrimidin-4-yl]-pyrrolidin-1-ylmethanone
CID 109321835
[2-(3-chloro-4-methoxyanilino)-6-methylpyrimidin-4-yl]-(3-methylpiperidin-1-yl)methanone
CID 109334057
azocan-1-yl-(2-hydrazinyl-6-methylpyrimidin-4-yl)methanone
CID 114220533

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[2-(3,4-dichloroanilino)-6-methylpyrimidin-4-yl]methanone?
The IUPAC name of azepan-1-yl-[2-(3,4-dichloroanilino)-6-methylpyrimidin-4-yl]methanone (CID 109334507) is azepan-1-yl-[2-(3,4-dichloroanilino)-6-methylpyrimidin-4-yl]methanone.
What is the SMILES notation for azepan-1-yl-[2-(3,4-dichloroanilino)-6-methylpyrimidin-4-yl]methanone?
The canonical SMILES for azepan-1-yl-[2-(3,4-dichloroanilino)-6-methylpyrimidin-4-yl]methanone is Cc1cc(C(=O)N2CCCCCC2)nc(Nc2ccc(Cl)c(Cl)c2)n1.
What is the InChIKey of azepan-1-yl-[2-(3,4-dichloroanilino)-6-methylpyrimidin-4-yl]methanone?
The InChIKey is JJXVDNMABTXLEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20Cl2N4O/c1-12-10-16(17(25)24-8-4-2-3-5-9-24)23-18(21-12)22-13-6-7-14(19)15(20)11-13/h6-7,10-11H,2-5,8-9H2,1H3,(H,21,22,23).
What are the key properties of azepan-1-yl-[2-(3,4-dichloroanilino)-6-methylpyrimidin-4-yl]methanone?
azepan-1-yl-[2-(3,4-dichloroanilino)-6-methylpyrimidin-4-yl]methanone has a molecular weight of 379.29 g/mol, XLogP of 4.85, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[2-(3,4-dichloroanilino)-6-methylpyrimidin-4-yl]methanone is sourced from PubChem (CID 109334507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).