ethene;N-methyl-3-phenyl-3-[3-(2-piperazin-1-ylpyrimidin-4-yl)phenoxy]propan-1-amine

C26H33N5O — CID 142508776

IUPACethene;N-methyl-3-phenyl-3-[3-(2-piperazin-1-ylpyrimidin-4-yl)phenoxy]propan-1-amine
SMILESC=C.CNCCC(Oc1cccc(-c2ccnc(N3CCNCC3)n2)c1)c1ccccc1
InChIInChI=1S/C24H29N5O.C2H4/c1-25-12-11-23(19-6-3-2-4-7-19)30-21-9-5-8-20(18-21)22-10-13-27-24(28-22)29-16-14-26-15-17-29;1-2/h2-10,13,18,23,25-26H,11-12,14-17H2,1H3;1-2H2
InChIKeyCIMMULQDIWJHDZ-UHFFFAOYSA-N
MW431.58 g/mol
LogP4.09
Rot. Bonds8

About ethene;N-methyl-3-phenyl-3-[3-(2-piperazin-1-ylpyrimidin-4-yl)phenoxy]propan-1-amine

ethene;N-methyl-3-phenyl-3-[3-(2-piperazin-1-ylpyrimidin-4-yl)phenoxy]propan-1-amine (PubChem CID 142508776) has the molecular formula C26H33N5O and a molecular weight of 431.58 g/mol. Its IUPAC name is ethene;N-methyl-3-phenyl-3-[3-(2-piperazin-1-ylpyrimidin-4-yl)phenoxy]propan-1-amine.

Molecular Properties

Compound Nameethene;N-methyl-3-phenyl-3-[3-(2-piperazin-1-ylpyrimidin-4-yl)phenoxy]propan-1-amine
PubChem CID142508776
Molecular FormulaC26H33N5O
Molecular Weight431.58 g/mol
Exact Mass431.27
IUPAC Nameethene;N-methyl-3-phenyl-3-[3-(2-piperazin-1-ylpyrimidin-4-yl)phenoxy]propan-1-amine
SMILESC=C.CNCCC(Oc1cccc(-c2ccnc(N3CCNCC3)n2)c1)c1ccccc1
InChIInChI=1S/C24H29N5O.C2H4/c1-25-12-11-23(19-6-3-2-4-7-19)30-21-9-5-8-20(18-21)22-10-13-27-24(28-22)29-16-14-26-15-17-29;1-2/h2-10,13,18,23,25-26H,11-12,14-17H2,1H3;1-2H2
InChIKeyCIMMULQDIWJHDZ-UHFFFAOYSA-N
XLogP4.09
TPSA62.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.58
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethane;N-methyl-3-[3-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]phenoxy]-3-phenylpropan-1-amine
CID 142508756
N-ethyl-4-[3-[(1S)-3-(methylamino)-1-phenylpropoxy]phenyl]pyrimidin-2-amine
CID 137372154
(3S,4S)-4-[[4-[4-[3-(methylamino)-1-phenylpropoxy]phenyl]pyrimidin-2-yl]amino]pyrrolidin-3-ol
CID 137371833
3-[3-(2-methoxypyrimidin-4-yl)phenoxy]-N-methyl-3-thiophen-2-ylpropan-1-amine
CID 137372262
1-[4-(3-fluorophenyl)pyrimidin-2-yl]-1,4-diazepane
CID 103279542
N,N-dimethyl-4-(2-piperazin-1-ylpyrimidin-4-yl)aniline
CID 103278373
4-(4-fluoro-3-methylphenyl)-2-piperazin-1-ylpyrimidine
CID 96668438
1-methyl-4-[3-[3-(methylamino)-1-phenylpropoxy]phenyl]-1,4-diazepan-5-one
CID 142566868
1-methyl-4-[3-[(1S)-3-(methylamino)-1-phenylpropoxy]phenyl]-1,4-diazepan-5-one
CID 142566893
4-(2-ethoxyphenyl)-2-piperazin-1-ylpyrimidine
CID 103278359
2-[4-[3-(4-fluorophenoxy)-3-phenylpropyl]piperazin-1-yl]pyrimidine
CID 58058011
5-(3-methoxyphenyl)-3-piperazin-1-yl-1,2,4-triazine
CID 96667978

Frequently Asked Questions

What is the IUPAC name of ethene;N-methyl-3-phenyl-3-[3-(2-piperazin-1-ylpyrimidin-4-yl)phenoxy]propan-1-amine?
The IUPAC name of ethene;N-methyl-3-phenyl-3-[3-(2-piperazin-1-ylpyrimidin-4-yl)phenoxy]propan-1-amine (CID 142508776) is ethene;N-methyl-3-phenyl-3-[3-(2-piperazin-1-ylpyrimidin-4-yl)phenoxy]propan-1-amine.
What is the SMILES notation for ethene;N-methyl-3-phenyl-3-[3-(2-piperazin-1-ylpyrimidin-4-yl)phenoxy]propan-1-amine?
The canonical SMILES for ethene;N-methyl-3-phenyl-3-[3-(2-piperazin-1-ylpyrimidin-4-yl)phenoxy]propan-1-amine is C=C.CNCCC(Oc1cccc(-c2ccnc(N3CCNCC3)n2)c1)c1ccccc1.
What is the InChIKey of ethene;N-methyl-3-phenyl-3-[3-(2-piperazin-1-ylpyrimidin-4-yl)phenoxy]propan-1-amine?
The InChIKey is CIMMULQDIWJHDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O.C2H4/c1-25-12-11-23(19-6-3-2-4-7-19)30-21-9-5-8-20(18-21)22-10-13-27-24(28-22)29-16-14-26-15-17-29;1-2/h2-10,13,18,23,25-26H,11-12,14-17H2,1H3;1-2H2.
What are the key properties of ethene;N-methyl-3-phenyl-3-[3-(2-piperazin-1-ylpyrimidin-4-yl)phenoxy]propan-1-amine?
ethene;N-methyl-3-phenyl-3-[3-(2-piperazin-1-ylpyrimidin-4-yl)phenoxy]propan-1-amine has a molecular weight of 431.58 g/mol, XLogP of 4.09, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethene;N-methyl-3-phenyl-3-[3-(2-piperazin-1-ylpyrimidin-4-yl)phenoxy]propan-1-amine is sourced from PubChem (CID 142508776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).