[2-(3-bromo-4-methylanilino)pyrimidin-4-yl]-morpholin-4-ylmethanone

C16H17BrN4O2 — CID 109300629

IUPAC[2-(3-bromo-4-methylanilino)pyrimidin-4-yl]-morpholin-4-ylmethanone
SMILESCc1ccc(Nc2nccc(C(=O)N3CCOCC3)n2)cc1Br
InChIInChI=1S/C16H17BrN4O2/c1-11-2-3-12(10-13(11)17)19-16-18-5-4-14(20-16)15(22)21-6-8-23-9-7-21/h2-5,10H,6-9H2,1H3,(H,18,19,20)
InChIKeyIGJADYCNFFIVMI-UHFFFAOYSA-N
MW377.24 g/mol
LogP2.76
Rot. Bonds3

About [2-(3-bromo-4-methylanilino)pyrimidin-4-yl]-morpholin-4-ylmethanone

[2-(3-bromo-4-methylanilino)pyrimidin-4-yl]-morpholin-4-ylmethanone (PubChem CID 109300629) has the molecular formula C16H17BrN4O2 and a molecular weight of 377.24 g/mol. Its IUPAC name is [2-(3-bromo-4-methylanilino)pyrimidin-4-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[2-(3-bromo-4-methylanilino)pyrimidin-4-yl]-morpholin-4-ylmethanone
PubChem CID109300629
Molecular FormulaC16H17BrN4O2
Molecular Weight377.24 g/mol
Exact Mass376.05
IUPAC Name[2-(3-bromo-4-methylanilino)pyrimidin-4-yl]-morpholin-4-ylmethanone
SMILESCc1ccc(Nc2nccc(C(=O)N3CCOCC3)n2)cc1Br
InChIInChI=1S/C16H17BrN4O2/c1-11-2-3-12(10-13(11)17)19-16-18-5-4-14(20-16)15(22)21-6-8-23-9-7-21/h2-5,10H,6-9H2,1H3,(H,18,19,20)
InChIKeyIGJADYCNFFIVMI-UHFFFAOYSA-N
XLogP2.76
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.24
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(3,4-dimethoxyanilino)pyrimidin-4-yl]-morpholin-4-ylmethanone
CID 109300640
1-[3-[[4-(morpholine-4-carbonyl)pyrimidin-2-yl]amino]phenyl]ethanone
CID 109300644
[2-(2-bromoanilino)pyrimidin-4-yl]-morpholin-4-ylmethanone
CID 109300664
morpholin-4-yl-[2-(4-piperidin-1-ylanilino)pyrimidin-4-yl]methanone
CID 109300656
[2-(3-chloro-4-methylanilino)pyrimidin-4-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
CID 109310037
[2-(4-bromo-3-methylanilino)pyrimidin-4-yl]-(3-methylpiperidin-1-yl)methanone
CID 109312841
[2-(3,4-dimethylanilino)pyrimidin-4-yl]-(3-methylpiperidin-1-yl)methanone
CID 109312774
[2-(2-methoxyethylamino)pyrimidin-4-yl]-morpholin-4-ylmethanone
CID 109299603
[2-(4-bromoanilino)pyrimidin-4-yl]-pyrrolidin-1-ylmethanone
CID 109297774
[2-(4-bromoanilino)pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 109302300
[2-[4-(diethylamino)-2-methylanilino]pyrimidin-4-yl]-morpholin-4-ylmethanone
CID 109300688
[2-(3-chloro-4-methylanilino)pyrimidin-4-yl]-(3-methylpiperidin-1-yl)methanone
CID 109312797

Frequently Asked Questions

What is the IUPAC name of [2-(3-bromo-4-methylanilino)pyrimidin-4-yl]-morpholin-4-ylmethanone?
The IUPAC name of [2-(3-bromo-4-methylanilino)pyrimidin-4-yl]-morpholin-4-ylmethanone (CID 109300629) is [2-(3-bromo-4-methylanilino)pyrimidin-4-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [2-(3-bromo-4-methylanilino)pyrimidin-4-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [2-(3-bromo-4-methylanilino)pyrimidin-4-yl]-morpholin-4-ylmethanone is Cc1ccc(Nc2nccc(C(=O)N3CCOCC3)n2)cc1Br.
What is the InChIKey of [2-(3-bromo-4-methylanilino)pyrimidin-4-yl]-morpholin-4-ylmethanone?
The InChIKey is IGJADYCNFFIVMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN4O2/c1-11-2-3-12(10-13(11)17)19-16-18-5-4-14(20-16)15(22)21-6-8-23-9-7-21/h2-5,10H,6-9H2,1H3,(H,18,19,20).
What are the key properties of [2-(3-bromo-4-methylanilino)pyrimidin-4-yl]-morpholin-4-ylmethanone?
[2-(3-bromo-4-methylanilino)pyrimidin-4-yl]-morpholin-4-ylmethanone has a molecular weight of 377.24 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-bromo-4-methylanilino)pyrimidin-4-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 109300629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).