[4-(2-methoxyphenyl)piperazin-1-yl]-[6-(3-methoxypropylamino)-2-methylpyrimidin-4-yl]methanone

C21H29N5O3 — CID 109365036

IUPAC[4-(2-methoxyphenyl)piperazin-1-yl]-[6-(3-methoxypropylamino)-2-methylpyrimidin-4-yl]methanone
SMILESCOCCCNc1cc(C(=O)N2CCN(c3ccccc3OC)CC2)nc(C)n1
InChIInChI=1S/C21H29N5O3/c1-16-23-17(15-20(24-16)22-9-6-14-28-2)21(27)26-12-10-25(11-13-26)18-7-4-5-8-19(18)29-3/h4-5,7-8,15H,6,9-14H2,1-3H3,(H,22,23,24)
InChIKeyUELAAAQLQGGRBZ-UHFFFAOYSA-N
MW399.50 g/mol
LogP2.20
Rot. Bonds8

About [4-(2-methoxyphenyl)piperazin-1-yl]-[6-(3-methoxypropylamino)-2-methylpyrimidin-4-yl]methanone

[4-(2-methoxyphenyl)piperazin-1-yl]-[6-(3-methoxypropylamino)-2-methylpyrimidin-4-yl]methanone (PubChem CID 109365036) has the molecular formula C21H29N5O3 and a molecular weight of 399.50 g/mol. Its IUPAC name is [4-(2-methoxyphenyl)piperazin-1-yl]-[6-(3-methoxypropylamino)-2-methylpyrimidin-4-yl]methanone.

Molecular Properties

Compound Name[4-(2-methoxyphenyl)piperazin-1-yl]-[6-(3-methoxypropylamino)-2-methylpyrimidin-4-yl]methanone
PubChem CID109365036
Molecular FormulaC21H29N5O3
Molecular Weight399.50 g/mol
Exact Mass399.23
IUPAC Name[4-(2-methoxyphenyl)piperazin-1-yl]-[6-(3-methoxypropylamino)-2-methylpyrimidin-4-yl]methanone
SMILESCOCCCNc1cc(C(=O)N2CCN(c3ccccc3OC)CC2)nc(C)n1
InChIInChI=1S/C21H29N5O3/c1-16-23-17(15-20(24-16)22-9-6-14-28-2)21(27)26-12-10-25(11-13-26)18-7-4-5-8-19(18)29-3/h4-5,7-8,15H,6,9-14H2,1-3H3,(H,22,23,24)
InChIKeyUELAAAQLQGGRBZ-UHFFFAOYSA-N
XLogP2.20
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[6-(butylamino)-2-methylpyrimidin-4-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 109361605
[4-(4-fluorophenyl)piperazin-1-yl]-[6-(3-methoxypropylamino)-2-methylpyrimidin-4-yl]methanone
CID 109365027
6-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(3-methoxypropyl)-2-methylpyrimidine-4-carboxamide
CID 109365209
(4-ethylpiperazin-1-yl)-[6-(3-methoxypropylamino)-2-methylpyrimidin-4-yl]methanone
CID 109364994
ethyl 4-[6-(3-methoxypropylamino)-2-methylpyrimidine-4-carbonyl]piperazine-1-carboxylate
CID 109365034
[6-[3-(dimethylamino)propylamino]pyrimidin-4-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 109344728
[6-(2-methoxyethylamino)-2-methylpyrimidin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 109364678
1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(3-methoxypropylamino)propan-1-one
CID 109015536
[4-(2,3-dimethylphenyl)piperazin-1-yl]-[6-(3-methoxypropylamino)pyridazin-3-yl]methanone
CID 109114134
N-(2-methoxyethyl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-6-methylpyrimidin-4-amine
CID 112911371
azepan-1-yl-[6-(3-methoxypropylamino)-2-phenylpyrimidin-4-yl]methanone
CID 112853312
4-[6-[2-(4-methoxyphenoxy)ethylamino]-2-methylpyrimidine-4-carbonyl]piperazine-1-carbaldehyde
CID 109367610

Frequently Asked Questions

What is the IUPAC name of [4-(2-methoxyphenyl)piperazin-1-yl]-[6-(3-methoxypropylamino)-2-methylpyrimidin-4-yl]methanone?
The IUPAC name of [4-(2-methoxyphenyl)piperazin-1-yl]-[6-(3-methoxypropylamino)-2-methylpyrimidin-4-yl]methanone (CID 109365036) is [4-(2-methoxyphenyl)piperazin-1-yl]-[6-(3-methoxypropylamino)-2-methylpyrimidin-4-yl]methanone.
What is the SMILES notation for [4-(2-methoxyphenyl)piperazin-1-yl]-[6-(3-methoxypropylamino)-2-methylpyrimidin-4-yl]methanone?
The canonical SMILES for [4-(2-methoxyphenyl)piperazin-1-yl]-[6-(3-methoxypropylamino)-2-methylpyrimidin-4-yl]methanone is COCCCNc1cc(C(=O)N2CCN(c3ccccc3OC)CC2)nc(C)n1.
What is the InChIKey of [4-(2-methoxyphenyl)piperazin-1-yl]-[6-(3-methoxypropylamino)-2-methylpyrimidin-4-yl]methanone?
The InChIKey is UELAAAQLQGGRBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O3/c1-16-23-17(15-20(24-16)22-9-6-14-28-2)21(27)26-12-10-25(11-13-26)18-7-4-5-8-19(18)29-3/h4-5,7-8,15H,6,9-14H2,1-3H3,(H,22,23,24).
What are the key properties of [4-(2-methoxyphenyl)piperazin-1-yl]-[6-(3-methoxypropylamino)-2-methylpyrimidin-4-yl]methanone?
[4-(2-methoxyphenyl)piperazin-1-yl]-[6-(3-methoxypropylamino)-2-methylpyrimidin-4-yl]methanone has a molecular weight of 399.50 g/mol, XLogP of 2.20, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methoxyphenyl)piperazin-1-yl]-[6-(3-methoxypropylamino)-2-methylpyrimidin-4-yl]methanone is sourced from PubChem (CID 109365036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).