(2R)-4-[6-(methoxymethyl)pyrimidin-4-yl]-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane

C16H26N4O2 — CID 97187396

IUPAC(2R)-4-[6-(methoxymethyl)pyrimidin-4-yl]-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane
SMILESCOCc1cc(N2CCCO[C@H](CN3CCCC3)C2)ncn1
InChIInChI=1S/C16H26N4O2/c1-21-12-14-9-16(18-13-17-14)20-7-4-8-22-15(11-20)10-19-5-2-3-6-19/h9,13,15H,2-8,10-12H2,1H3/t15-/m1/s1
InChIKeyLFACEKMJNYDPJT-OAHLLOKOSA-N
MW306.41 g/mol
LogP1.31
Rot. Bonds5

About (2R)-4-[6-(methoxymethyl)pyrimidin-4-yl]-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane

(2R)-4-[6-(methoxymethyl)pyrimidin-4-yl]-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane (PubChem CID 97187396) has the molecular formula C16H26N4O2 and a molecular weight of 306.41 g/mol. Its IUPAC name is (2R)-4-[6-(methoxymethyl)pyrimidin-4-yl]-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane.

Molecular Properties

Compound Name(2R)-4-[6-(methoxymethyl)pyrimidin-4-yl]-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane
PubChem CID97187396
Molecular FormulaC16H26N4O2
Molecular Weight306.41 g/mol
Exact Mass306.21
IUPAC Name(2R)-4-[6-(methoxymethyl)pyrimidin-4-yl]-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane
SMILESCOCc1cc(N2CCCO[C@H](CN3CCCC3)C2)ncn1
InChIInChI=1S/C16H26N4O2/c1-21-12-14-9-16(18-13-17-14)20-7-4-8-22-15(11-20)10-19-5-2-3-6-19/h9,13,15H,2-8,10-12H2,1H3/t15-/m1/s1
InChIKeyLFACEKMJNYDPJT-OAHLLOKOSA-N
XLogP1.31
TPSA50.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[6-(methoxymethyl)pyrimidin-4-yl]azetidin-3-ol
CID 126848634
(2S)-4-(5-ethylpyrimidin-2-yl)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane
CID 97206906
4-(1,3-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane
CID 70735297
4-[[1-(2-methoxyethyl)imidazol-2-yl]methyl]-2-(piperidin-1-ylmethyl)-1,4-oxazepane
CID 77092818
(2R)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-(piperidin-1-ylmethyl)-1,4-oxazepane
CID 99926715
4-chloro-6-[4-[[(2R)-oxolan-2-yl]methyl]piperazin-1-yl]pyrimidine
CID 93480988
4-[(2,3-difluoro-6-methoxyphenyl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane
CID 77089940
(3R)-4-benzyl-3-ethyl-1-[6-(methoxymethyl)pyrimidin-4-yl]-1,4-diazepan-5-one
CID 95550892
6-(methoxymethyl)-3-(oxolan-2-ylmethyl)-2-pyrrolidin-1-ylpyrimidin-4-one
CID 53200998
6-(2-methyl-1,4-oxazepan-4-yl)pyrimidin-4-amine
CID 78929987
4-[6-methoxy-2-(methoxymethyl)pyrimidin-4-yl]-2-methyl-1,4-oxazepane
CID 146127392
5-[6-(methoxymethyl)pyrimidin-4-yl]-3-(3-methoxyphenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine
CID 56758536

Frequently Asked Questions

What is the IUPAC name of (2R)-4-[6-(methoxymethyl)pyrimidin-4-yl]-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane?
The IUPAC name of (2R)-4-[6-(methoxymethyl)pyrimidin-4-yl]-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane (CID 97187396) is (2R)-4-[6-(methoxymethyl)pyrimidin-4-yl]-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane.
What is the SMILES notation for (2R)-4-[6-(methoxymethyl)pyrimidin-4-yl]-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane?
The canonical SMILES for (2R)-4-[6-(methoxymethyl)pyrimidin-4-yl]-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane is COCc1cc(N2CCCO[C@H](CN3CCCC3)C2)ncn1.
What is the InChIKey of (2R)-4-[6-(methoxymethyl)pyrimidin-4-yl]-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane?
The InChIKey is LFACEKMJNYDPJT-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H26N4O2/c1-21-12-14-9-16(18-13-17-14)20-7-4-8-22-15(11-20)10-19-5-2-3-6-19/h9,13,15H,2-8,10-12H2,1H3/t15-/m1/s1.
What are the key properties of (2R)-4-[6-(methoxymethyl)pyrimidin-4-yl]-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane?
(2R)-4-[6-(methoxymethyl)pyrimidin-4-yl]-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane has a molecular weight of 306.41 g/mol, XLogP of 1.31, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[6-(methoxymethyl)pyrimidin-4-yl]-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane is sourced from PubChem (CID 97187396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).