ethane;N-methyl-3-[3-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]phenoxy]-3-phenylpropan-1-amine

C27H37N5O — CID 142508756

IUPACethane;N-methyl-3-[3-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]phenoxy]-3-phenylpropan-1-amine
SMILESCC.CNCCC(Oc1cccc(-c2ccnc(N3CCN(C)CC3)n2)c1)c1ccccc1
InChIInChI=1S/C25H31N5O.C2H6/c1-26-13-12-24(20-7-4-3-5-8-20)31-22-10-6-9-21(19-22)23-11-14-27-25(28-23)30-17-15-29(2)16-18-30;1-2/h3-11,14,19,24,26H,12-13,15-18H2,1-2H3;1-2H3
InChIKeyXZWQMEYOIBEWQP-UHFFFAOYSA-N
MW447.63 g/mol
LogP4.65
Rot. Bonds8

About ethane;N-methyl-3-[3-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]phenoxy]-3-phenylpropan-1-amine

ethane;N-methyl-3-[3-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]phenoxy]-3-phenylpropan-1-amine (PubChem CID 142508756) has the molecular formula C27H37N5O and a molecular weight of 447.63 g/mol. Its IUPAC name is ethane;N-methyl-3-[3-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]phenoxy]-3-phenylpropan-1-amine.

Molecular Properties

Compound Nameethane;N-methyl-3-[3-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]phenoxy]-3-phenylpropan-1-amine
PubChem CID142508756
Molecular FormulaC27H37N5O
Molecular Weight447.63 g/mol
Exact Mass447.30
IUPAC Nameethane;N-methyl-3-[3-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]phenoxy]-3-phenylpropan-1-amine
SMILESCC.CNCCC(Oc1cccc(-c2ccnc(N3CCN(C)CC3)n2)c1)c1ccccc1
InChIInChI=1S/C25H31N5O.C2H6/c1-26-13-12-24(20-7-4-3-5-8-20)31-22-10-6-9-21(19-22)23-11-14-27-25(28-23)30-17-15-29(2)16-18-30;1-2/h3-11,14,19,24,26H,12-13,15-18H2,1-2H3;1-2H3
InChIKeyXZWQMEYOIBEWQP-UHFFFAOYSA-N
XLogP4.65
TPSA53.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.63
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethene;N-methyl-3-phenyl-3-[3-(2-piperazin-1-ylpyrimidin-4-yl)phenoxy]propan-1-amine
CID 142508776
N-ethyl-4-[3-[(1S)-3-(methylamino)-1-phenylpropoxy]phenyl]pyrimidin-2-amine
CID 137372154
1-methyl-4-[3-[(1S)-3-(methylamino)-1-phenylpropoxy]phenyl]-1,4-diazepan-5-one
CID 142566893
1-methyl-4-[3-[3-(methylamino)-1-phenylpropoxy]phenyl]-1,4-diazepan-5-one
CID 142566868
3-[3-(2-methoxypyrimidin-4-yl)phenoxy]-N-methyl-3-thiophen-2-ylpropan-1-amine
CID 137372262
2-(4-methylpiperazin-1-yl)-4-pyridin-3-ylpyrimidine
CID 44613762
2-[4-[3-(4-fluorophenoxy)-3-phenylpropyl]piperazin-1-yl]pyrimidine
CID 58058011
(3S,4S)-4-[[4-[4-[3-(methylamino)-1-phenylpropoxy]phenyl]pyrimidin-2-yl]amino]pyrrolidin-3-ol
CID 137371833
N-(3-methylbutyl)-2-(4-methylpiperazin-1-yl)-6-phenylpyrimidin-4-amine
CID 112936368
N-[(2S)-2-methoxypropyl]-4-(4-phenylpyrimidin-2-yl)piperazine-1-carboxamide
CID 125448423
2-[3-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-4-naphthalen-2-ylpyrimidine
CID 68729602
4-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)-6-phenylpyrimidine
CID 1350768

Frequently Asked Questions

What is the IUPAC name of ethane;N-methyl-3-[3-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]phenoxy]-3-phenylpropan-1-amine?
The IUPAC name of ethane;N-methyl-3-[3-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]phenoxy]-3-phenylpropan-1-amine (CID 142508756) is ethane;N-methyl-3-[3-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]phenoxy]-3-phenylpropan-1-amine.
What is the SMILES notation for ethane;N-methyl-3-[3-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]phenoxy]-3-phenylpropan-1-amine?
The canonical SMILES for ethane;N-methyl-3-[3-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]phenoxy]-3-phenylpropan-1-amine is CC.CNCCC(Oc1cccc(-c2ccnc(N3CCN(C)CC3)n2)c1)c1ccccc1.
What is the InChIKey of ethane;N-methyl-3-[3-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]phenoxy]-3-phenylpropan-1-amine?
The InChIKey is XZWQMEYOIBEWQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O.C2H6/c1-26-13-12-24(20-7-4-3-5-8-20)31-22-10-6-9-21(19-22)23-11-14-27-25(28-23)30-17-15-29(2)16-18-30;1-2/h3-11,14,19,24,26H,12-13,15-18H2,1-2H3;1-2H3.
What are the key properties of ethane;N-methyl-3-[3-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]phenoxy]-3-phenylpropan-1-amine?
ethane;N-methyl-3-[3-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]phenoxy]-3-phenylpropan-1-amine has a molecular weight of 447.63 g/mol, XLogP of 4.65, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-methyl-3-[3-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]phenoxy]-3-phenylpropan-1-amine is sourced from PubChem (CID 142508756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).