4-(4-cyclobutyl-6-methylpyrimidin-2-yl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

C19H30N4O2 — CID 70726777

IUPAC4-(4-cyclobutyl-6-methylpyrimidin-2-yl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol
SMILESCc1cc(C2CCC2)nc(N2CCOCC(O)(CN3CCCC3)C2)n1
InChIInChI=1S/C19H30N4O2/c1-15-11-17(16-5-4-6-16)21-18(20-15)23-9-10-25-14-19(24,13-23)12-22-7-2-3-8-22/h11,16,24H,2-10,12-14H2,1H3
InChIKeyBKMAJARIUKJRBJ-UHFFFAOYSA-N
MW346.48 g/mol
LogP1.72
Rot. Bonds4

About 4-(4-cyclobutyl-6-methylpyrimidin-2-yl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

4-(4-cyclobutyl-6-methylpyrimidin-2-yl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol (PubChem CID 70726777) has the molecular formula C19H30N4O2 and a molecular weight of 346.48 g/mol. Its IUPAC name is 4-(4-cyclobutyl-6-methylpyrimidin-2-yl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol.

Molecular Properties

Compound Name4-(4-cyclobutyl-6-methylpyrimidin-2-yl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol
PubChem CID70726777
Molecular FormulaC19H30N4O2
Molecular Weight346.48 g/mol
Exact Mass346.24
IUPAC Name4-(4-cyclobutyl-6-methylpyrimidin-2-yl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol
SMILESCc1cc(C2CCC2)nc(N2CCOCC(O)(CN3CCCC3)C2)n1
InChIInChI=1S/C19H30N4O2/c1-15-11-17(16-5-4-6-16)21-18(20-15)23-9-10-25-14-19(24,13-23)12-22-7-2-3-8-22/h11,16,24H,2-10,12-14H2,1H3
InChIKeyBKMAJARIUKJRBJ-UHFFFAOYSA-N
XLogP1.72
TPSA61.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.48
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-(4-cyclobutyl-6-methylpyrimidin-2-yl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol with MolForge

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Related Compounds

1-[[4-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]methyl]cyclobutan-1-ol
CID 163351063
4-(4,6-dimethylpyrimidin-2-yl)-6,6-dimethyl-1,4-oxazepane;ethane;propane
CID 143641692
1-(4-cyclobutyl-6-methylpyrimidin-2-yl)-N,N-dimethylpyrrolidin-3-amine
CID 56872555
[1-[[1-(4-cyclobutyl-6-methylpyrimidin-2-yl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl]piperidin-4-yl]methanol
CID 156606235
[1-[[(3R,4R)-1-(4-cyclobutyl-6-methylpyrimidin-2-yl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl]piperidin-4-yl]methanol
CID 72925052
2-(6,6-dimethyl-1,4-oxazepan-4-yl)-N,6-dimethylpyrimidin-4-amine
CID 143641703
4-cyclobutyl-6-methyl-2-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]pyrimidine
CID 56873336
(1S,3R)-7-(4-cyclobutyl-6-methylpyrimidin-2-yl)-3-methoxy-7-azaspiro[3.5]nonan-1-ol
CID 133125277
(6R)-4-(4-cyclobutyl-6-methylpyrimidin-2-yl)-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 98807719
2-[[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methyl]-3,5-dimethyl-1H-pyridin-4-one
CID 70743116
4-methyl-6-[1-[[2-[(Z)-prop-1-enyl]pyrimidin-5-yl]methyl]piperidin-4-yl]-2-pyrrolidin-1-ylpyrimidine
CID 130328936
4-[[3-(2-methylpyrimidin-4-yl)piperidin-1-yl]methyl]oxan-4-ol
CID 110114983

Frequently Asked Questions

What is the IUPAC name of 4-(4-cyclobutyl-6-methylpyrimidin-2-yl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol?
The IUPAC name of 4-(4-cyclobutyl-6-methylpyrimidin-2-yl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol (CID 70726777) is 4-(4-cyclobutyl-6-methylpyrimidin-2-yl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol.
What is the SMILES notation for 4-(4-cyclobutyl-6-methylpyrimidin-2-yl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol?
The canonical SMILES for 4-(4-cyclobutyl-6-methylpyrimidin-2-yl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol is Cc1cc(C2CCC2)nc(N2CCOCC(O)(CN3CCCC3)C2)n1.
What is the InChIKey of 4-(4-cyclobutyl-6-methylpyrimidin-2-yl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol?
The InChIKey is BKMAJARIUKJRBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O2/c1-15-11-17(16-5-4-6-16)21-18(20-15)23-9-10-25-14-19(24,13-23)12-22-7-2-3-8-22/h11,16,24H,2-10,12-14H2,1H3.
What are the key properties of 4-(4-cyclobutyl-6-methylpyrimidin-2-yl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol?
4-(4-cyclobutyl-6-methylpyrimidin-2-yl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol has a molecular weight of 346.48 g/mol, XLogP of 1.72, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyclobutyl-6-methylpyrimidin-2-yl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol is sourced from PubChem (CID 70726777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).