(3-bromophenyl)-[4-[4-(dimethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone

C18H22BrN5O — CID 22585317

IUPAC(3-bromophenyl)-[4-[4-(dimethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone
SMILESCc1cc(N(C)C)nc(N2CCN(C(=O)c3cccc(Br)c3)CC2)n1
InChIInChI=1S/C18H22BrN5O/c1-13-11-16(22(2)3)21-18(20-13)24-9-7-23(8-10-24)17(25)14-5-4-6-15(19)12-14/h4-6,11-12H,7-10H2,1-3H3
InChIKeySZESQVIONBOJDZ-UHFFFAOYSA-N
MW404.31 g/mol
LogP2.58
Rot. Bonds3

About (3-bromophenyl)-[4-[4-(dimethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone

(3-bromophenyl)-[4-[4-(dimethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone (PubChem CID 22585317) has the molecular formula C18H22BrN5O and a molecular weight of 404.31 g/mol. Its IUPAC name is (3-bromophenyl)-[4-[4-(dimethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3-bromophenyl)-[4-[4-(dimethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone
PubChem CID22585317
Molecular FormulaC18H22BrN5O
Molecular Weight404.31 g/mol
Exact Mass403.10
IUPAC Name(3-bromophenyl)-[4-[4-(dimethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone
SMILESCc1cc(N(C)C)nc(N2CCN(C(=O)c3cccc(Br)c3)CC2)n1
InChIInChI=1S/C18H22BrN5O/c1-13-11-16(22(2)3)21-18(20-13)24-9-7-23(8-10-24)17(25)14-5-4-6-15(19)12-14/h4-6,11-12H,7-10H2,1-3H3
InChIKeySZESQVIONBOJDZ-UHFFFAOYSA-N
XLogP2.58
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.31
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[4-(dimethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-phenylmethanone
CID 121031818
1-[4-[4-[4-(dimethylamino)-6-methylpyrimidin-2-yl]piperazine-1-carbonyl]phenyl]ethanone
CID 122332892
[4-[4-(dimethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-(3,5-dimethylphenyl)methanone
CID 18566518
(3-bromophenyl)-[4-[4-(ethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone
CID 18566462
1,3-benzothiazol-6-yl-[4-[4-(dimethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone
CID 122332753
1-(3-bromophenyl)-4-[4-[4-(dimethylamino)-6-methylpyrimidin-2-yl]piperazine-1-carbonyl]pyrrolidin-2-one
CID 122332847
[4-[4-(dimethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-indolizin-2-ylmethanone
CID 122332870
[4-[4-(dimethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-(1,2-oxazol-5-yl)methanone
CID 122332746
[3-(dimethylamino)phenyl]-[4-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 122339501
(2-chloro-4-fluorophenyl)-[4-[4-(dimethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone
CID 121031840
(E)-1-[4-[4-(dimethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-3-(2-fluorophenyl)prop-2-en-1-one
CID 122332886
[4-[4-(dimethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
CID 122332871

Frequently Asked Questions

What is the IUPAC name of (3-bromophenyl)-[4-[4-(dimethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone?
The IUPAC name of (3-bromophenyl)-[4-[4-(dimethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone (CID 22585317) is (3-bromophenyl)-[4-[4-(dimethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone.
What is the SMILES notation for (3-bromophenyl)-[4-[4-(dimethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone?
The canonical SMILES for (3-bromophenyl)-[4-[4-(dimethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone is Cc1cc(N(C)C)nc(N2CCN(C(=O)c3cccc(Br)c3)CC2)n1.
What is the InChIKey of (3-bromophenyl)-[4-[4-(dimethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone?
The InChIKey is SZESQVIONBOJDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrN5O/c1-13-11-16(22(2)3)21-18(20-13)24-9-7-23(8-10-24)17(25)14-5-4-6-15(19)12-14/h4-6,11-12H,7-10H2,1-3H3.
What are the key properties of (3-bromophenyl)-[4-[4-(dimethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone?
(3-bromophenyl)-[4-[4-(dimethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone has a molecular weight of 404.31 g/mol, XLogP of 2.58, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromophenyl)-[4-[4-(dimethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 22585317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).