(2-amino-6-propan-2-ylpyrimidin-4-yl)-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone

C18H29N5O3 — CID 70723605

IUPAC(2-amino-6-propan-2-ylpyrimidin-4-yl)-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone
SMILESCC(C)c1cc(C(=O)N2CCOCC(O)(CN3CCCC3)C2)nc(N)n1
InChIInChI=1S/C18H29N5O3/c1-13(2)14-9-15(21-17(19)20-14)16(24)23-7-8-26-12-18(25,11-23)10-22-5-3-4-6-22/h9,13,25H,3-8,10-12H2,1-2H3,(H2,19,20,21)
InChIKeyKKYZBTFSXBOLJF-UHFFFAOYSA-N
MW363.46 g/mol
LogP0.48
Rot. Bonds4

About (2-amino-6-propan-2-ylpyrimidin-4-yl)-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone

(2-amino-6-propan-2-ylpyrimidin-4-yl)-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone (PubChem CID 70723605) has the molecular formula C18H29N5O3 and a molecular weight of 363.46 g/mol. Its IUPAC name is (2-amino-6-propan-2-ylpyrimidin-4-yl)-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone.

Molecular Properties

Compound Name(2-amino-6-propan-2-ylpyrimidin-4-yl)-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone
PubChem CID70723605
Molecular FormulaC18H29N5O3
Molecular Weight363.46 g/mol
Exact Mass363.23
IUPAC Name(2-amino-6-propan-2-ylpyrimidin-4-yl)-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone
SMILESCC(C)c1cc(C(=O)N2CCOCC(O)(CN3CCCC3)C2)nc(N)n1
InChIInChI=1S/C18H29N5O3/c1-13(2)14-9-15(21-17(19)20-14)16(24)23-7-8-26-12-18(25,11-23)10-22-5-3-4-6-22/h9,13,25H,3-8,10-12H2,1-2H3,(H2,19,20,21)
InChIKeyKKYZBTFSXBOLJF-UHFFFAOYSA-N
XLogP0.48
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-(5-propyl-1,2-oxazol-3-yl)methanone
CID 70771089
4-(2-amino-6-propan-2-ylpyrimidine-4-carbonyl)-1,4-oxazepane-6-carboxylic acid
CID 138383212
(2-amino-6-propan-2-ylpyrimidin-4-yl)-[4-(oxan-4-yl)piperazin-1-yl]methanone
CID 91798019
(3,5-dimethyl-1,2-oxazol-4-yl)-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 70711267
N-[[4-(2-amino-6-methylpyrimidine-4-carbonyl)-6-hydroxy-1,4-oxazepan-6-yl]methyl]pyridine-2-carboxamide
CID 110122167
2-(1,3-benzodioxol-5-yl)-1-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]ethanone
CID 70784574
[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-(3-pyrazol-1-ylphenyl)methanone
CID 70769800
8-(2-amino-6-propan-2-ylpyrimidine-4-carbonyl)-3-[(2S)-pentan-2-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 95893779
8-(2-amino-6-propan-2-ylpyrimidine-4-carbonyl)-3-pentan-2-yl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 70769161
1-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone
CID 70720986
(2-amino-6-propan-2-ylpyrimidin-4-yl)-[2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl]methanone
CID 163316633
4-[2-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-2-oxoethyl]-1,2-dihydropyridazine-3,6-dione
CID 70728716

Frequently Asked Questions

What is the IUPAC name of (2-amino-6-propan-2-ylpyrimidin-4-yl)-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone?
The IUPAC name of (2-amino-6-propan-2-ylpyrimidin-4-yl)-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone (CID 70723605) is (2-amino-6-propan-2-ylpyrimidin-4-yl)-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone.
What is the SMILES notation for (2-amino-6-propan-2-ylpyrimidin-4-yl)-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone?
The canonical SMILES for (2-amino-6-propan-2-ylpyrimidin-4-yl)-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone is CC(C)c1cc(C(=O)N2CCOCC(O)(CN3CCCC3)C2)nc(N)n1.
What is the InChIKey of (2-amino-6-propan-2-ylpyrimidin-4-yl)-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone?
The InChIKey is KKYZBTFSXBOLJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N5O3/c1-13(2)14-9-15(21-17(19)20-14)16(24)23-7-8-26-12-18(25,11-23)10-22-5-3-4-6-22/h9,13,25H,3-8,10-12H2,1-2H3,(H2,19,20,21).
What are the key properties of (2-amino-6-propan-2-ylpyrimidin-4-yl)-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone?
(2-amino-6-propan-2-ylpyrimidin-4-yl)-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone has a molecular weight of 363.46 g/mol, XLogP of 0.48, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-6-propan-2-ylpyrimidin-4-yl)-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone is sourced from PubChem (CID 70723605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).