1-[4-[[4-anilino-5-(ethoxymethyl)pyrimidin-2-yl]amino]phenoxy]-3-(dimethylamino)propan-2-ol;dihydrochloride

C24H33Cl2N5O3 — CID 18186500

IUPAC1-[4-[[4-anilino-5-(ethoxymethyl)pyrimidin-2-yl]amino]phenoxy]-3-(dimethylamino)propan-2-ol;dihydrochloride
SMILESCCOCc1cnc(Nc2ccc(OCC(O)CN(C)C)cc2)nc1Nc1ccccc1.Cl.Cl
InChIInChI=1S/C24H31N5O3.2ClH/c1-4-31-16-18-14-25-24(28-23(18)26-19-8-6-5-7-9-19)27-20-10-12-22(13-11-20)32-17-21(30)15-29(2)3;;/h5-14,21,30H,4,15-17H2,1-3H3,(H2,25,26,27,28);2*1H
InChIKeyFSCJULMKXZGXQN-UHFFFAOYSA-N
MW510.47 g/mol
LogP4.65
Rot. Bonds12

About 1-[4-[[4-anilino-5-(ethoxymethyl)pyrimidin-2-yl]amino]phenoxy]-3-(dimethylamino)propan-2-ol;dihydrochloride

1-[4-[[4-anilino-5-(ethoxymethyl)pyrimidin-2-yl]amino]phenoxy]-3-(dimethylamino)propan-2-ol;dihydrochloride (PubChem CID 18186500) has the molecular formula C24H33Cl2N5O3 and a molecular weight of 510.47 g/mol. Its IUPAC name is 1-[4-[[4-anilino-5-(ethoxymethyl)pyrimidin-2-yl]amino]phenoxy]-3-(dimethylamino)propan-2-ol;dihydrochloride.

Molecular Properties

Compound Name1-[4-[[4-anilino-5-(ethoxymethyl)pyrimidin-2-yl]amino]phenoxy]-3-(dimethylamino)propan-2-ol;dihydrochloride
PubChem CID18186500
Molecular FormulaC24H33Cl2N5O3
Molecular Weight510.47 g/mol
Exact Mass509.20
IUPAC Name1-[4-[[4-anilino-5-(ethoxymethyl)pyrimidin-2-yl]amino]phenoxy]-3-(dimethylamino)propan-2-ol;dihydrochloride
SMILESCCOCc1cnc(Nc2ccc(OCC(O)CN(C)C)cc2)nc1Nc1ccccc1.Cl.Cl
InChIInChI=1S/C24H31N5O3.2ClH/c1-4-31-16-18-14-25-24(28-23(18)26-19-8-6-5-7-9-19)27-20-10-12-22(13-11-20)32-17-21(30)15-29(2)3;;/h5-14,21,30H,4,15-17H2,1-3H3,(H2,25,26,27,28);2*1H
InChIKeyFSCJULMKXZGXQN-UHFFFAOYSA-N
XLogP4.65
TPSA91.77 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.47
LogP ≤ 54.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 1-[4-[[4-anilino-5-(ethoxymethyl)pyrimidin-2-yl]amino]phenoxy]-3-(dimethylamino)propan-2-ol;dihydrochloride with MolForge

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Related Compounds

4-anilino-2-[4-[3-(dimethylamino)-2-hydroxypropoxy]anilino]pyrimidine-5-carboxylic acid
CID 18186473
1-(dimethylamino)-3-[4-(pyrimidin-2-ylamino)phenoxy]propan-2-ol
CID 158905883
1-[4-[(4-anilino-5-chloropyrimidin-2-yl)amino]phenoxy]-3-(propan-2-ylamino)propan-2-ol
CID 18186496
(2R)-1-(4-aminophenoxy)-3-(dimethylamino)propan-2-ol
CID 51863667
1-[4-[(2-chlorophenyl)methylamino]phenoxy]-3-(dimethylamino)propan-2-ol
CID 111336516
1-benzyl-3-[4-[(2S)-3-(dimethylamino)-2-hydroxypropoxy]phenyl]urea
CID 94813696
1-(dimethylamino)-3-[4-[(4-ethylphenyl)methylamino]phenoxy]propan-2-ol
CID 111336525
1-[4-[(2R)-3-(dimethylamino)-2-hydroxypropoxy]phenyl]-3-pyridin-2-ylurea
CID 94818055
1-(dimethylamino)-3-[4-[[4-[2-fluoro-5-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]phenoxy]propan-2-ol
CID 6538997
4-[(Z)-1-[4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl]-2-phenylbut-1-enyl]phenol
CID 67847155
(2R)-1-(diethylamino)-3-(4-phenylmethoxyphenoxy)propan-2-ol
CID 7157614
(2S)-1-[4-[(2R)-2-hydroxy-3-(N-methylanilino)propoxy]phenoxy]-3-(N-methylanilino)propan-2-ol
CID 1232760

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-anilino-5-(ethoxymethyl)pyrimidin-2-yl]amino]phenoxy]-3-(dimethylamino)propan-2-ol;dihydrochloride?
The IUPAC name of 1-[4-[[4-anilino-5-(ethoxymethyl)pyrimidin-2-yl]amino]phenoxy]-3-(dimethylamino)propan-2-ol;dihydrochloride (CID 18186500) is 1-[4-[[4-anilino-5-(ethoxymethyl)pyrimidin-2-yl]amino]phenoxy]-3-(dimethylamino)propan-2-ol;dihydrochloride.
What is the SMILES notation for 1-[4-[[4-anilino-5-(ethoxymethyl)pyrimidin-2-yl]amino]phenoxy]-3-(dimethylamino)propan-2-ol;dihydrochloride?
The canonical SMILES for 1-[4-[[4-anilino-5-(ethoxymethyl)pyrimidin-2-yl]amino]phenoxy]-3-(dimethylamino)propan-2-ol;dihydrochloride is CCOCc1cnc(Nc2ccc(OCC(O)CN(C)C)cc2)nc1Nc1ccccc1.Cl.Cl.
What is the InChIKey of 1-[4-[[4-anilino-5-(ethoxymethyl)pyrimidin-2-yl]amino]phenoxy]-3-(dimethylamino)propan-2-ol;dihydrochloride?
The InChIKey is FSCJULMKXZGXQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O3.2ClH/c1-4-31-16-18-14-25-24(28-23(18)26-19-8-6-5-7-9-19)27-20-10-12-22(13-11-20)32-17-21(30)15-29(2)3;;/h5-14,21,30H,4,15-17H2,1-3H3,(H2,25,26,27,28);2*1H.
What are the key properties of 1-[4-[[4-anilino-5-(ethoxymethyl)pyrimidin-2-yl]amino]phenoxy]-3-(dimethylamino)propan-2-ol;dihydrochloride?
1-[4-[[4-anilino-5-(ethoxymethyl)pyrimidin-2-yl]amino]phenoxy]-3-(dimethylamino)propan-2-ol;dihydrochloride has a molecular weight of 510.47 g/mol, XLogP of 4.65, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-anilino-5-(ethoxymethyl)pyrimidin-2-yl]amino]phenoxy]-3-(dimethylamino)propan-2-ol;dihydrochloride is sourced from PubChem (CID 18186500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).