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

C16H23N5O3 — CID 126425143

IUPAC2-[[4-[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]-6-[(3R)-oxolan-3-yl]pyrimidin-2-yl]amino]ethanol
SMILESCc1cc(CN(C)c2cc([C@H]3CCOC3)nc(NCCO)n2)no1
InChIInChI=1S/C16H23N5O3/c1-11-7-13(20-24-11)9-21(2)15-8-14(12-3-6-23-10-12)18-16(19-15)17-4-5-22/h7-8,12,22H,3-6,9-10H2,1-2H3,(H,17,18,19)/t12-/m0/s1
InChIKeyYEMIUWUBGYXFFE-LBPRGKRZSA-N
MW333.39 g/mol
LogP1.32
Rot. Bonds7

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

2-[[4-[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]-6-[(3R)-oxolan-3-yl]pyrimidin-2-yl]amino]ethanol (PubChem CID 126425143) has the molecular formula C16H23N5O3 and a molecular weight of 333.39 g/mol. Its IUPAC name is 2-[[4-[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]-6-[(3R)-oxolan-3-yl]pyrimidin-2-yl]amino]ethanol.

Molecular Properties

Compound Name2-[[4-[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]-6-[(3R)-oxolan-3-yl]pyrimidin-2-yl]amino]ethanol
PubChem CID126425143
Molecular FormulaC16H23N5O3
Molecular Weight333.39 g/mol
Exact Mass333.18
IUPAC Name2-[[4-[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]-6-[(3R)-oxolan-3-yl]pyrimidin-2-yl]amino]ethanol
SMILESCc1cc(CN(C)c2cc([C@H]3CCOC3)nc(NCCO)n2)no1
InChIInChI=1S/C16H23N5O3/c1-11-7-13(20-24-11)9-21(2)15-8-14(12-3-6-23-10-12)18-16(19-15)17-4-5-22/h7-8,12,22H,3-6,9-10H2,1-2H3,(H,17,18,19)/t12-/m0/s1
InChIKeyYEMIUWUBGYXFFE-LBPRGKRZSA-N
XLogP1.32
TPSA96.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]-6-[(3R)-oxolan-3-yl]pyrimidin-2-yl]amino]ethanol?
The IUPAC name of 2-[[4-[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]-6-[(3R)-oxolan-3-yl]pyrimidin-2-yl]amino]ethanol (CID 126425143) is 2-[[4-[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]-6-[(3R)-oxolan-3-yl]pyrimidin-2-yl]amino]ethanol.
What is the SMILES notation for 2-[[4-[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]-6-[(3R)-oxolan-3-yl]pyrimidin-2-yl]amino]ethanol?
The canonical SMILES for 2-[[4-[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]-6-[(3R)-oxolan-3-yl]pyrimidin-2-yl]amino]ethanol is Cc1cc(CN(C)c2cc([C@H]3CCOC3)nc(NCCO)n2)no1.
What is the InChIKey of 2-[[4-[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]-6-[(3R)-oxolan-3-yl]pyrimidin-2-yl]amino]ethanol?
The InChIKey is YEMIUWUBGYXFFE-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H23N5O3/c1-11-7-13(20-24-11)9-21(2)15-8-14(12-3-6-23-10-12)18-16(19-15)17-4-5-22/h7-8,12,22H,3-6,9-10H2,1-2H3,(H,17,18,19)/t12-/m0/s1.
What are the key properties of 2-[[4-[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]-6-[(3R)-oxolan-3-yl]pyrimidin-2-yl]amino]ethanol?
2-[[4-[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]-6-[(3R)-oxolan-3-yl]pyrimidin-2-yl]amino]ethanol has a molecular weight of 333.39 g/mol, XLogP of 1.32, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]-6-[(3R)-oxolan-3-yl]pyrimidin-2-yl]amino]ethanol is sourced from PubChem (CID 126425143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).