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

C18H22BrN5O — CID 18566462

IUPAC(3-bromophenyl)-[4-[4-(ethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone
SMILESCCNc1cc(C)nc(N2CCN(C(=O)c3cccc(Br)c3)CC2)n1
InChIInChI=1S/C18H22BrN5O/c1-3-20-16-11-13(2)21-18(22-16)24-9-7-23(8-10-24)17(25)14-5-4-6-15(19)12-14/h4-6,11-12H,3,7-10H2,1-2H3,(H,20,21,22)
InChIKeyBBDHTISSUGTIIA-UHFFFAOYSA-N
MW404.31 g/mol
LogP2.94
Rot. Bonds4

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

(3-bromophenyl)-[4-[4-(ethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone (PubChem CID 18566462) has the molecular formula C18H22BrN5O and a molecular weight of 404.31 g/mol. Its IUPAC name is (3-bromophenyl)-[4-[4-(ethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3-bromophenyl)-[4-[4-(ethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone
PubChem CID18566462
Molecular FormulaC18H22BrN5O
Molecular Weight404.31 g/mol
Exact Mass403.10
IUPAC Name(3-bromophenyl)-[4-[4-(ethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone
SMILESCCNc1cc(C)nc(N2CCN(C(=O)c3cccc(Br)c3)CC2)n1
InChIInChI=1S/C18H22BrN5O/c1-3-20-16-11-13(2)21-18(22-16)24-9-7-23(8-10-24)17(25)14-5-4-6-15(19)12-14/h4-6,11-12H,3,7-10H2,1-2H3,(H,20,21,22)
InChIKeyBBDHTISSUGTIIA-UHFFFAOYSA-N
XLogP2.94
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.31
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(5-bromo-3-pyridinyl)-[4-[4-(ethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone
CID 122346104
(3,5-dimethylphenyl)-[4-[4-(ethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone
CID 18566483
[4-[4-(ethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-(4-methylsulfanylphenyl)methanone
CID 122346193
(3-bromophenyl)-[4-[4-(dimethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone
CID 22585317
1-[4-[4-(ethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]propan-1-one
CID 18566443
(3,5-dinitrophenyl)-[4-[4-(ethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone
CID 121031744
[4-[4-(ethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-isoquinolin-1-ylmethanone
CID 122346166
[4-[4-(ethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-(4-pentoxyphenyl)methanone
CID 122346184
(E)-1-[4-[4-(ethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-3-(2-methylphenyl)prop-2-en-1-one
CID 122346229
2-[4-[4-(ethylamino)-6-methylpyrimidin-2-yl]piperazine-1-carbonyl]chromen-4-one
CID 122346128
(2-chloro-4-nitrophenyl)-[4-[4-(ethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone
CID 121031743
3-[4-[4-(ethylamino)-6-methylpyrimidin-2-yl]piperazine-1-carbonyl]-8-methoxychromen-2-one
CID 122346085

Frequently Asked Questions

What is the IUPAC name of (3-bromophenyl)-[4-[4-(ethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone?
The IUPAC name of (3-bromophenyl)-[4-[4-(ethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone (CID 18566462) is (3-bromophenyl)-[4-[4-(ethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone.
What is the SMILES notation for (3-bromophenyl)-[4-[4-(ethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone?
The canonical SMILES for (3-bromophenyl)-[4-[4-(ethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone is CCNc1cc(C)nc(N2CCN(C(=O)c3cccc(Br)c3)CC2)n1.
What is the InChIKey of (3-bromophenyl)-[4-[4-(ethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone?
The InChIKey is BBDHTISSUGTIIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrN5O/c1-3-20-16-11-13(2)21-18(22-16)24-9-7-23(8-10-24)17(25)14-5-4-6-15(19)12-14/h4-6,11-12H,3,7-10H2,1-2H3,(H,20,21,22).
What are the key properties of (3-bromophenyl)-[4-[4-(ethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone?
(3-bromophenyl)-[4-[4-(ethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone has a molecular weight of 404.31 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromophenyl)-[4-[4-(ethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 18566462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).