4-[6-(3-methoxypropylamino)-2-phenylpyrimidin-4-yl]piperazine-1-carbaldehyde

C19H25N5O2 — CID 112880380

IUPAC4-[6-(3-methoxypropylamino)-2-phenylpyrimidin-4-yl]piperazine-1-carbaldehyde
SMILESCOCCCNc1cc(N2CCN(C=O)CC2)nc(-c2ccccc2)n1
InChIInChI=1S/C19H25N5O2/c1-26-13-5-8-20-17-14-18(24-11-9-23(15-25)10-12-24)22-19(21-17)16-6-3-2-4-7-16/h2-4,6-7,14-15H,5,8-13H2,1H3,(H,20,21,22)
InChIKeyNKQLWSIPXXSVGW-UHFFFAOYSA-N
MW355.44 g/mol
LogP1.87
Rot. Bonds8

About 4-[6-(3-methoxypropylamino)-2-phenylpyrimidin-4-yl]piperazine-1-carbaldehyde

4-[6-(3-methoxypropylamino)-2-phenylpyrimidin-4-yl]piperazine-1-carbaldehyde (PubChem CID 112880380) has the molecular formula C19H25N5O2 and a molecular weight of 355.44 g/mol. Its IUPAC name is 4-[6-(3-methoxypropylamino)-2-phenylpyrimidin-4-yl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[6-(3-methoxypropylamino)-2-phenylpyrimidin-4-yl]piperazine-1-carbaldehyde
PubChem CID112880380
Molecular FormulaC19H25N5O2
Molecular Weight355.44 g/mol
Exact Mass355.20
IUPAC Name4-[6-(3-methoxypropylamino)-2-phenylpyrimidin-4-yl]piperazine-1-carbaldehyde
SMILESCOCCCNc1cc(N2CCN(C=O)CC2)nc(-c2ccccc2)n1
InChIInChI=1S/C19H25N5O2/c1-26-13-5-8-20-17-14-18(24-11-9-23(15-25)10-12-24)22-19(21-17)16-6-3-2-4-7-16/h2-4,6-7,14-15H,5,8-13H2,1H3,(H,20,21,22)
InChIKeyNKQLWSIPXXSVGW-UHFFFAOYSA-N
XLogP1.87
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[6-(4-formylpiperazin-1-yl)-2-phenylpyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112881060
4-[6-(2-methylanilino)-2-phenylpyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112881087
4-[6-(oxolan-2-ylmethylamino)-2-phenylpyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112880609
azepan-1-yl-[6-(3-methoxypropylamino)-2-phenylpyrimidin-4-yl]methanone
CID 112853312
N-(3-methoxypropyl)-6-(2-methyl-2,3-dihydroindol-1-yl)-2-phenylpyrimidin-4-amine
CID 112880478
6-N-(3-methoxypropyl)-2-phenyl-4-N-(2-phenylethyl)pyrimidine-4,6-diamine
CID 112880400
4-[6-(2-fluoroanilino)-2-phenylpyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112881102
N-(3-methoxypropyl)-2-methyl-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine
CID 112869691
4-[6-(2-methoxyethylamino)pyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112856656
N-[2-(4-methoxyphenyl)ethyl]-2-phenyl-6-pyrrolidin-1-ylpyrimidin-4-amine
CID 112879966
4-[6-(3-fluoroanilino)-2-phenylpyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112881110
N-(3-methoxypropyl)-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine
CID 112856870

Frequently Asked Questions

What is the IUPAC name of 4-[6-(3-methoxypropylamino)-2-phenylpyrimidin-4-yl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[6-(3-methoxypropylamino)-2-phenylpyrimidin-4-yl]piperazine-1-carbaldehyde (CID 112880380) is 4-[6-(3-methoxypropylamino)-2-phenylpyrimidin-4-yl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[6-(3-methoxypropylamino)-2-phenylpyrimidin-4-yl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[6-(3-methoxypropylamino)-2-phenylpyrimidin-4-yl]piperazine-1-carbaldehyde is COCCCNc1cc(N2CCN(C=O)CC2)nc(-c2ccccc2)n1.
What is the InChIKey of 4-[6-(3-methoxypropylamino)-2-phenylpyrimidin-4-yl]piperazine-1-carbaldehyde?
The InChIKey is NKQLWSIPXXSVGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O2/c1-26-13-5-8-20-17-14-18(24-11-9-23(15-25)10-12-24)22-19(21-17)16-6-3-2-4-7-16/h2-4,6-7,14-15H,5,8-13H2,1H3,(H,20,21,22).
What are the key properties of 4-[6-(3-methoxypropylamino)-2-phenylpyrimidin-4-yl]piperazine-1-carbaldehyde?
4-[6-(3-methoxypropylamino)-2-phenylpyrimidin-4-yl]piperazine-1-carbaldehyde has a molecular weight of 355.44 g/mol, XLogP of 1.87, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(3-methoxypropylamino)-2-phenylpyrimidin-4-yl]piperazine-1-carbaldehyde is sourced from PubChem (CID 112880380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).