1-[3-[4-(tert-butylamino)-5-methanimidoyl-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol

C24H36N6O3 — CID 134215594

IUPAC1-[3-[4-(tert-butylamino)-5-methanimidoyl-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILES[H]/N=C/c1c(NC2CCOCC2)nc(-c2cccc(OCC(O)CNC)c2)nc1NC(C)(C)C
InChIInChI=1S/C24H36N6O3/c1-24(2,3)30-23-20(13-25)22(27-17-8-10-32-11-9-17)28-21(29-23)16-6-5-7-19(12-16)33-15-18(31)14-26-4/h5-7,12-13,17-18,25-26,31H,8-11,14-15H2,1-4H3,(H2,27,28,29,30)/b25-13+
InChIKeyZNKFMBYEGMZJNB-DHRITJCHSA-N
MW456.59 g/mol
LogP2.90
Rot. Bonds10

About 1-[3-[4-(tert-butylamino)-5-methanimidoyl-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol

1-[3-[4-(tert-butylamino)-5-methanimidoyl-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (PubChem CID 134215594) has the molecular formula C24H36N6O3 and a molecular weight of 456.59 g/mol. Its IUPAC name is 1-[3-[4-(tert-butylamino)-5-methanimidoyl-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.

Molecular Properties

Compound Name1-[3-[4-(tert-butylamino)-5-methanimidoyl-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
PubChem CID134215594
Molecular FormulaC24H36N6O3
Molecular Weight456.59 g/mol
Exact Mass456.28
IUPAC Name1-[3-[4-(tert-butylamino)-5-methanimidoyl-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILES[H]/N=C/c1c(NC2CCOCC2)nc(-c2cccc(OCC(O)CNC)c2)nc1NC(C)(C)C
InChIInChI=1S/C24H36N6O3/c1-24(2,3)30-23-20(13-25)22(27-17-8-10-32-11-9-17)28-21(29-23)16-6-5-7-19(12-16)33-15-18(31)14-26-4/h5-7,12-13,17-18,25-26,31H,8-11,14-15H2,1-4H3,(H2,27,28,29,30)/b25-13+
InChIKeyZNKFMBYEGMZJNB-DHRITJCHSA-N
XLogP2.90
TPSA124.41 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.59
LogP ≤ 52.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-[3-[4-(cyclopropylamino)-5-methanimidoyl-6-[[(3Z,5Z)-6-(methoxyamino)hexa-3,5-dienyl]amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
CID 134215492
1-[4-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methyl-6-(oxan-4-ylamino)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 118881337
1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
CID 118881027
(2R)-1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
CID 118883751
1-[3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)-5-methyl-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
CID 118883937
1-(methylamino)-3-[3-[5-methyl-4-[[(3R)-oxolan-3-yl]amino]-6-pyrimidin-5-ylpyrimidin-2-yl]phenoxy]propan-2-ol
CID 118883628
1-[3-[4-[4-(2-methoxyethoxy)piperidin-1-yl]-5-methyl-6-[[(3R)-oxolan-3-yl]amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
CID 118883915
(2S)-1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
CID 118883582
1-[3-[4-cyclopropyl-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
CID 85471637
1-[4-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methyl-6-(oxolan-3-ylamino)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 144708191
1-(methylamino)-3-[3-[5-methyl-4-(2-methylpiperazin-1-yl)-6-(oxolan-3-ylamino)pyrimidin-2-yl]phenoxy]propan-2-ol
CID 123805225
ethane;1-[4-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methyl-6-(oxolan-3-ylamino)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 145048099

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(tert-butylamino)-5-methanimidoyl-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The IUPAC name of 1-[3-[4-(tert-butylamino)-5-methanimidoyl-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (CID 134215594) is 1-[3-[4-(tert-butylamino)-5-methanimidoyl-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.
What is the SMILES notation for 1-[3-[4-(tert-butylamino)-5-methanimidoyl-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The canonical SMILES for 1-[3-[4-(tert-butylamino)-5-methanimidoyl-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is [H]/N=C/c1c(NC2CCOCC2)nc(-c2cccc(OCC(O)CNC)c2)nc1NC(C)(C)C.
What is the InChIKey of 1-[3-[4-(tert-butylamino)-5-methanimidoyl-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The InChIKey is ZNKFMBYEGMZJNB-DHRITJCHSA-N. The full InChI is InChI=1S/C24H36N6O3/c1-24(2,3)30-23-20(13-25)22(27-17-8-10-32-11-9-17)28-21(29-23)16-6-5-7-19(12-16)33-15-18(31)14-26-4/h5-7,12-13,17-18,25-26,31H,8-11,14-15H2,1-4H3,(H2,27,28,29,30)/b25-13+.
What are the key properties of 1-[3-[4-(tert-butylamino)-5-methanimidoyl-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
1-[3-[4-(tert-butylamino)-5-methanimidoyl-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol has a molecular weight of 456.59 g/mol, XLogP of 2.90, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(tert-butylamino)-5-methanimidoyl-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is sourced from PubChem (CID 134215594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).