4-[6-[2-(4-methoxyphenoxy)ethylamino]-2-methylpyrimidine-4-carbonyl]piperazine-1-carbaldehyde

C20H25N5O4 — CID 109367610

IUPAC4-[6-[2-(4-methoxyphenoxy)ethylamino]-2-methylpyrimidine-4-carbonyl]piperazine-1-carbaldehyde
SMILESCOc1ccc(OCCNc2cc(C(=O)N3CCN(C=O)CC3)nc(C)n2)cc1
InChIInChI=1S/C20H25N5O4/c1-15-22-18(20(27)25-10-8-24(14-26)9-11-25)13-19(23-15)21-7-12-29-17-5-3-16(28-2)4-6-17/h3-6,13-14H,7-12H2,1-2H3,(H,21,22,23)
InChIKeyAOXOXMNURKHHLJ-UHFFFAOYSA-N
MW399.45 g/mol
LogP1.20
Rot. Bonds8

About 4-[6-[2-(4-methoxyphenoxy)ethylamino]-2-methylpyrimidine-4-carbonyl]piperazine-1-carbaldehyde

4-[6-[2-(4-methoxyphenoxy)ethylamino]-2-methylpyrimidine-4-carbonyl]piperazine-1-carbaldehyde (PubChem CID 109367610) has the molecular formula C20H25N5O4 and a molecular weight of 399.45 g/mol. Its IUPAC name is 4-[6-[2-(4-methoxyphenoxy)ethylamino]-2-methylpyrimidine-4-carbonyl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[6-[2-(4-methoxyphenoxy)ethylamino]-2-methylpyrimidine-4-carbonyl]piperazine-1-carbaldehyde
PubChem CID109367610
Molecular FormulaC20H25N5O4
Molecular Weight399.45 g/mol
Exact Mass399.19
IUPAC Name4-[6-[2-(4-methoxyphenoxy)ethylamino]-2-methylpyrimidine-4-carbonyl]piperazine-1-carbaldehyde
SMILESCOc1ccc(OCCNc2cc(C(=O)N3CCN(C=O)CC3)nc(C)n2)cc1
InChIInChI=1S/C20H25N5O4/c1-15-22-18(20(27)25-10-8-24(14-26)9-11-25)13-19(23-15)21-7-12-29-17-5-3-16(28-2)4-6-17/h3-6,13-14H,7-12H2,1-2H3,(H,21,22,23)
InChIKeyAOXOXMNURKHHLJ-UHFFFAOYSA-N
XLogP1.20
TPSA96.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[4-[2-(4-methoxyphenoxy)ethylamino]pyridine-2-carbonyl]piperazine-1-carbaldehyde
CID 109208752
4-[6-[2-(dimethylamino)ethylamino]-2-methylpyrimidine-4-carbonyl]piperazine-1-carbaldehyde
CID 109365992
4-[2-methyl-6-(3-phenylpropylamino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde
CID 109367609
6-[2-(4-methoxyphenoxy)ethylamino]-N,2-dimethyl-N-phenylpyrimidine-4-carboxamide
CID 109373626
[6-(2-methoxyethylamino)-2-methylpyrimidin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 109364678
1-[4-[6-[2-(3-methoxyphenyl)ethylamino]-2-methylpyrimidine-4-carbonyl]piperazin-1-yl]ethanone
CID 109367837
1-[4-[2-[2-(4-methoxyphenoxy)ethylamino]pyridine-4-carbonyl]piperazin-1-yl]ethanone
CID 109169045
[6-(2-methoxyethylamino)-2-methylpyrimidin-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 109364250
[4-(2-methoxyphenyl)piperazin-1-yl]-[6-(3-methoxypropylamino)-2-methylpyrimidin-4-yl]methanone
CID 109365036
ethyl 4-[6-(3-methoxypropylamino)-2-methylpyrimidine-4-carbonyl]piperazine-1-carboxylate
CID 109365034
(4-ethylpiperazin-1-yl)-[6-(3-methoxypropylamino)-2-methylpyrimidin-4-yl]methanone
CID 109364994
6-N-(2-methoxyethyl)-4-N-[2-(4-methoxyphenoxy)ethyl]-2-methylpyrimidine-4,6-diamine
CID 112869510

Frequently Asked Questions

What is the IUPAC name of 4-[6-[2-(4-methoxyphenoxy)ethylamino]-2-methylpyrimidine-4-carbonyl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[6-[2-(4-methoxyphenoxy)ethylamino]-2-methylpyrimidine-4-carbonyl]piperazine-1-carbaldehyde (CID 109367610) is 4-[6-[2-(4-methoxyphenoxy)ethylamino]-2-methylpyrimidine-4-carbonyl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[6-[2-(4-methoxyphenoxy)ethylamino]-2-methylpyrimidine-4-carbonyl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[6-[2-(4-methoxyphenoxy)ethylamino]-2-methylpyrimidine-4-carbonyl]piperazine-1-carbaldehyde is COc1ccc(OCCNc2cc(C(=O)N3CCN(C=O)CC3)nc(C)n2)cc1.
What is the InChIKey of 4-[6-[2-(4-methoxyphenoxy)ethylamino]-2-methylpyrimidine-4-carbonyl]piperazine-1-carbaldehyde?
The InChIKey is AOXOXMNURKHHLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O4/c1-15-22-18(20(27)25-10-8-24(14-26)9-11-25)13-19(23-15)21-7-12-29-17-5-3-16(28-2)4-6-17/h3-6,13-14H,7-12H2,1-2H3,(H,21,22,23).
What are the key properties of 4-[6-[2-(4-methoxyphenoxy)ethylamino]-2-methylpyrimidine-4-carbonyl]piperazine-1-carbaldehyde?
4-[6-[2-(4-methoxyphenoxy)ethylamino]-2-methylpyrimidine-4-carbonyl]piperazine-1-carbaldehyde has a molecular weight of 399.45 g/mol, XLogP of 1.20, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[2-(4-methoxyphenoxy)ethylamino]-2-methylpyrimidine-4-carbonyl]piperazine-1-carbaldehyde is sourced from PubChem (CID 109367610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).