2-[[4-[2,1,3-benzoxadiazol-5-ylmethyl(methyl)amino]-6-[(3R)-oxolan-3-yl]pyrimidin-2-yl]amino]ethanol

C18H22N6O3 — CID 126425716

IUPAC2-[[4-[2,1,3-benzoxadiazol-5-ylmethyl(methyl)amino]-6-[(3R)-oxolan-3-yl]pyrimidin-2-yl]amino]ethanol
SMILESCN(Cc1ccc2nonc2c1)c1cc([C@H]2CCOC2)nc(NCCO)n1
InChIInChI=1S/C18H22N6O3/c1-24(10-12-2-3-14-16(8-12)23-27-22-14)17-9-15(13-4-7-26-11-13)20-18(21-17)19-5-6-25/h2-3,8-9,13,25H,4-7,10-11H2,1H3,(H,19,20,21)/t13-/m0/s1
InChIKeyKAGAKQKQYIDZNO-ZDUSSCGKSA-N
MW370.41 g/mol
LogP1.56
Rot. Bonds7

About 2-[[4-[2,1,3-benzoxadiazol-5-ylmethyl(methyl)amino]-6-[(3R)-oxolan-3-yl]pyrimidin-2-yl]amino]ethanol

2-[[4-[2,1,3-benzoxadiazol-5-ylmethyl(methyl)amino]-6-[(3R)-oxolan-3-yl]pyrimidin-2-yl]amino]ethanol (PubChem CID 126425716) has the molecular formula C18H22N6O3 and a molecular weight of 370.41 g/mol. Its IUPAC name is 2-[[4-[2,1,3-benzoxadiazol-5-ylmethyl(methyl)amino]-6-[(3R)-oxolan-3-yl]pyrimidin-2-yl]amino]ethanol.

Molecular Properties

Compound Name2-[[4-[2,1,3-benzoxadiazol-5-ylmethyl(methyl)amino]-6-[(3R)-oxolan-3-yl]pyrimidin-2-yl]amino]ethanol
PubChem CID126425716
Molecular FormulaC18H22N6O3
Molecular Weight370.41 g/mol
Exact Mass370.18
IUPAC Name2-[[4-[2,1,3-benzoxadiazol-5-ylmethyl(methyl)amino]-6-[(3R)-oxolan-3-yl]pyrimidin-2-yl]amino]ethanol
SMILESCN(Cc1ccc2nonc2c1)c1cc([C@H]2CCOC2)nc(NCCO)n1
InChIInChI=1S/C18H22N6O3/c1-24(10-12-2-3-14-16(8-12)23-27-22-14)17-9-15(13-4-7-26-11-13)20-18(21-17)19-5-6-25/h2-3,8-9,13,25H,4-7,10-11H2,1H3,(H,19,20,21)/t13-/m0/s1
InChIKeyKAGAKQKQYIDZNO-ZDUSSCGKSA-N
XLogP1.56
TPSA109.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[[4-[2,1,3-benzoxadiazol-5-ylmethyl(methyl)amino]-6-[(3R)-oxolan-3-yl]pyrimidin-2-yl]amino]ethanol with MolForge

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Related Compounds

2-[[4-[(4-fluorophenyl)methyl-methylamino]-6-[(3S)-oxolan-3-yl]pyrimidin-2-yl]amino]ethanol
CID 126442629
3-[[[2-(2-hydroxyethylamino)-6-(oxolan-3-yl)pyrimidin-4-yl]-methylamino]methyl]phenol
CID 119073055
2-[[4-[methyl(pyridin-3-ylmethyl)amino]-6-[(3R)-oxolan-3-yl]pyrimidin-2-yl]amino]ethanol
CID 126437837
2-[[4-[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]-6-[(3R)-oxolan-3-yl]pyrimidin-2-yl]amino]ethanol
CID 126425143
2-[[4-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl-methylamino]-6-(oxolan-3-yl)pyrimidin-2-yl]amino]ethanol
CID 118775037
2-[[4-[methyl-[(3-methyl-1,2-oxazol-5-yl)methyl]amino]-6-(oxolan-3-yl)pyrimidin-2-yl]amino]ethanol
CID 118781186
2-[[4-[methyl(oxan-4-yl)amino]-6-(oxolan-3-yl)pyrimidin-2-yl]amino]ethanol
CID 119060055
1-[2-[[2-(2-hydroxyethylamino)-6-[(3S)-oxolan-3-yl]pyrimidin-4-yl]-methylamino]ethyl]piperidin-2-one
CID 126430569
2-[[4-(cyclohexylamino)-6-[(3R)-oxolan-3-yl]pyrimidin-2-yl]amino]ethanol
CID 126430425
2-[[4-(oxolan-3-yl)-6-(propan-2-ylamino)pyrimidin-2-yl]amino]ethanol
CID 119069260
2-[[4-(oxan-4-ylmethylamino)-6-(oxolan-3-yl)pyrimidin-2-yl]amino]ethanol
CID 119061466
4-N-benzyl-4-N-methyl-6-[(3S)-oxolan-3-yl]pyrimidine-2,4-diamine
CID 126423761

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2,1,3-benzoxadiazol-5-ylmethyl(methyl)amino]-6-[(3R)-oxolan-3-yl]pyrimidin-2-yl]amino]ethanol?
The IUPAC name of 2-[[4-[2,1,3-benzoxadiazol-5-ylmethyl(methyl)amino]-6-[(3R)-oxolan-3-yl]pyrimidin-2-yl]amino]ethanol (CID 126425716) is 2-[[4-[2,1,3-benzoxadiazol-5-ylmethyl(methyl)amino]-6-[(3R)-oxolan-3-yl]pyrimidin-2-yl]amino]ethanol.
What is the SMILES notation for 2-[[4-[2,1,3-benzoxadiazol-5-ylmethyl(methyl)amino]-6-[(3R)-oxolan-3-yl]pyrimidin-2-yl]amino]ethanol?
The canonical SMILES for 2-[[4-[2,1,3-benzoxadiazol-5-ylmethyl(methyl)amino]-6-[(3R)-oxolan-3-yl]pyrimidin-2-yl]amino]ethanol is CN(Cc1ccc2nonc2c1)c1cc([C@H]2CCOC2)nc(NCCO)n1.
What is the InChIKey of 2-[[4-[2,1,3-benzoxadiazol-5-ylmethyl(methyl)amino]-6-[(3R)-oxolan-3-yl]pyrimidin-2-yl]amino]ethanol?
The InChIKey is KAGAKQKQYIDZNO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H22N6O3/c1-24(10-12-2-3-14-16(8-12)23-27-22-14)17-9-15(13-4-7-26-11-13)20-18(21-17)19-5-6-25/h2-3,8-9,13,25H,4-7,10-11H2,1H3,(H,19,20,21)/t13-/m0/s1.
What are the key properties of 2-[[4-[2,1,3-benzoxadiazol-5-ylmethyl(methyl)amino]-6-[(3R)-oxolan-3-yl]pyrimidin-2-yl]amino]ethanol?
2-[[4-[2,1,3-benzoxadiazol-5-ylmethyl(methyl)amino]-6-[(3R)-oxolan-3-yl]pyrimidin-2-yl]amino]ethanol has a molecular weight of 370.41 g/mol, XLogP of 1.56, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2,1,3-benzoxadiazol-5-ylmethyl(methyl)amino]-6-[(3R)-oxolan-3-yl]pyrimidin-2-yl]amino]ethanol is sourced from PubChem (CID 126425716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).