N-[[4-(difluoromethoxy)-3,5-dimethylphenyl]methyl]-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-amine

C21H29F2N5O — CID 78871372

IUPACN-[[4-(difluoromethoxy)-3,5-dimethylphenyl]methyl]-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-amine
SMILESCc1cc(CNCCCN2CCN(c3ncccn3)CC2)cc(C)c1OC(F)F
InChIInChI=1S/C21H29F2N5O/c1-16-13-18(14-17(2)19(16)29-20(22)23)15-24-5-4-8-27-9-11-28(12-10-27)21-25-6-3-7-26-21/h3,6-7,13-14,20,24H,4-5,8-12,15H2,1-2H3
InChIKeyMNHJMRNSALAKOI-UHFFFAOYSA-N
MW405.49 g/mol
LogP3.00
Rot. Bonds9

About N-[[4-(difluoromethoxy)-3,5-dimethylphenyl]methyl]-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-amine

N-[[4-(difluoromethoxy)-3,5-dimethylphenyl]methyl]-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-amine (PubChem CID 78871372) has the molecular formula C21H29F2N5O and a molecular weight of 405.49 g/mol. Its IUPAC name is N-[[4-(difluoromethoxy)-3,5-dimethylphenyl]methyl]-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-amine.

Molecular Properties

Compound NameN-[[4-(difluoromethoxy)-3,5-dimethylphenyl]methyl]-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-amine
PubChem CID78871372
Molecular FormulaC21H29F2N5O
Molecular Weight405.49 g/mol
Exact Mass405.23
IUPAC NameN-[[4-(difluoromethoxy)-3,5-dimethylphenyl]methyl]-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-amine
SMILESCc1cc(CNCCCN2CCN(c3ncccn3)CC2)cc(C)c1OC(F)F
InChIInChI=1S/C21H29F2N5O/c1-16-13-18(14-17(2)19(16)29-20(22)23)15-24-5-4-8-27-9-11-28(12-10-27)21-25-6-3-7-26-21/h3,6-7,13-14,20,24H,4-5,8-12,15H2,1-2H3
InChIKeyMNHJMRNSALAKOI-UHFFFAOYSA-N
XLogP3.00
TPSA53.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.49
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(difluoromethoxy)-3,5-dimethylphenyl]methyl]-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-amine?
The IUPAC name of N-[[4-(difluoromethoxy)-3,5-dimethylphenyl]methyl]-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-amine (CID 78871372) is N-[[4-(difluoromethoxy)-3,5-dimethylphenyl]methyl]-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-amine.
What is the SMILES notation for N-[[4-(difluoromethoxy)-3,5-dimethylphenyl]methyl]-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-amine?
The canonical SMILES for N-[[4-(difluoromethoxy)-3,5-dimethylphenyl]methyl]-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-amine is Cc1cc(CNCCCN2CCN(c3ncccn3)CC2)cc(C)c1OC(F)F.
What is the InChIKey of N-[[4-(difluoromethoxy)-3,5-dimethylphenyl]methyl]-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-amine?
The InChIKey is MNHJMRNSALAKOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29F2N5O/c1-16-13-18(14-17(2)19(16)29-20(22)23)15-24-5-4-8-27-9-11-28(12-10-27)21-25-6-3-7-26-21/h3,6-7,13-14,20,24H,4-5,8-12,15H2,1-2H3.
What are the key properties of N-[[4-(difluoromethoxy)-3,5-dimethylphenyl]methyl]-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-amine?
N-[[4-(difluoromethoxy)-3,5-dimethylphenyl]methyl]-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-amine has a molecular weight of 405.49 g/mol, XLogP of 3.00, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(difluoromethoxy)-3,5-dimethylphenyl]methyl]-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-amine is sourced from PubChem (CID 78871372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).