1-[2-(methoxymethyl)-6-[(3S)-oxolan-3-yl]pyrimidin-4-yl]-4-(pyridin-2-ylmethyl)-1,4-diazepane

C21H29N5O2 — CID 126438234

IUPAC1-[2-(methoxymethyl)-6-[(3S)-oxolan-3-yl]pyrimidin-4-yl]-4-(pyridin-2-ylmethyl)-1,4-diazepane
SMILESCOCc1nc([C@@H]2CCOC2)cc(N2CCCN(Cc3ccccn3)CC2)n1
InChIInChI=1S/C21H29N5O2/c1-27-16-20-23-19(17-6-12-28-15-17)13-21(24-20)26-9-4-8-25(10-11-26)14-18-5-2-3-7-22-18/h2-3,5,7,13,17H,4,6,8-12,14-16H2,1H3/t17-/m1/s1
InChIKeyGIGVBQCUEYJAKR-QGZVFWFLSA-N
MW383.50 g/mol
LogP2.23
Rot. Bonds6

About 1-[2-(methoxymethyl)-6-[(3S)-oxolan-3-yl]pyrimidin-4-yl]-4-(pyridin-2-ylmethyl)-1,4-diazepane

1-[2-(methoxymethyl)-6-[(3S)-oxolan-3-yl]pyrimidin-4-yl]-4-(pyridin-2-ylmethyl)-1,4-diazepane (PubChem CID 126438234) has the molecular formula C21H29N5O2 and a molecular weight of 383.50 g/mol. Its IUPAC name is 1-[2-(methoxymethyl)-6-[(3S)-oxolan-3-yl]pyrimidin-4-yl]-4-(pyridin-2-ylmethyl)-1,4-diazepane.

Molecular Properties

Compound Name1-[2-(methoxymethyl)-6-[(3S)-oxolan-3-yl]pyrimidin-4-yl]-4-(pyridin-2-ylmethyl)-1,4-diazepane
PubChem CID126438234
Molecular FormulaC21H29N5O2
Molecular Weight383.50 g/mol
Exact Mass383.23
IUPAC Name1-[2-(methoxymethyl)-6-[(3S)-oxolan-3-yl]pyrimidin-4-yl]-4-(pyridin-2-ylmethyl)-1,4-diazepane
SMILESCOCc1nc([C@@H]2CCOC2)cc(N2CCCN(Cc3ccccn3)CC2)n1
InChIInChI=1S/C21H29N5O2/c1-27-16-20-23-19(17-6-12-28-15-17)13-21(24-20)26-9-4-8-25(10-11-26)14-18-5-2-3-7-22-18/h2-3,5,7,13,17H,4,6,8-12,14-16H2,1H3/t17-/m1/s1
InChIKeyGIGVBQCUEYJAKR-QGZVFWFLSA-N
XLogP2.23
TPSA63.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.50
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[2-(methoxymethyl)-6-[(3S)-oxolan-3-yl]pyrimidin-4-yl]-4-(pyridin-2-ylmethyl)-1,4-diazepane with MolForge

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Related Compounds

2-(methoxymethyl)-4-[(3R)-oxolan-3-yl]-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine
CID 126448608
2-[4-[2-(methoxymethyl)-6-[(3S)-oxolan-3-yl]pyrimidin-4-yl]piperazin-1-yl]phenol
CID 126442787
2-(methoxymethyl)-4-(oxolan-3-yl)-6-(4-pyrazin-2-ylpiperazin-1-yl)pyrimidine
CID 119061228
[4-ethyl-1-[2-(methoxymethyl)-6-[(3R)-oxolan-3-yl]pyrimidin-4-yl]piperidin-4-yl]methanol
CID 125162220
2-(methoxymethyl)-4-[(3S)-oxolan-3-yl]-6-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]pyrimidine
CID 126445987
4-[1-[2-(methoxymethyl)-6-[(3S)-oxolan-3-yl]pyrimidin-4-yl]piperidin-4-yl]thiomorpholine
CID 126446346
2-(methoxymethyl)-4-[(3R)-oxolan-3-yl]-6-(3-pyrazol-1-ylazetidin-1-yl)pyrimidine
CID 126441110
(1S,5R)-3-[2-(methoxymethyl)-6-[(3S)-oxolan-3-yl]pyrimidin-4-yl]-1,5,7-trimethyl-3,7-diazabicyclo[3.3.1]nonane
CID 126436849
1-[6-[(3R)-oxolan-3-yl]pyrimidin-4-yl]-4-(thiophen-2-ylmethyl)-1,4-diazepane
CID 126440281
4-[(3S)-oxolan-3-yl]-6-[4-(2-phenoxyethyl)piperazin-1-yl]pyrimidin-2-amine
CID 126430353
2-[(3R)-oxolan-3-yl]-1-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]ethanone
CID 126445697
4-[4-(2-methoxyphenyl)piperazin-1-yl]-6-(oxolan-3-yl)pyrimidin-2-amine
CID 118780899

Frequently Asked Questions

What is the IUPAC name of 1-[2-(methoxymethyl)-6-[(3S)-oxolan-3-yl]pyrimidin-4-yl]-4-(pyridin-2-ylmethyl)-1,4-diazepane?
The IUPAC name of 1-[2-(methoxymethyl)-6-[(3S)-oxolan-3-yl]pyrimidin-4-yl]-4-(pyridin-2-ylmethyl)-1,4-diazepane (CID 126438234) is 1-[2-(methoxymethyl)-6-[(3S)-oxolan-3-yl]pyrimidin-4-yl]-4-(pyridin-2-ylmethyl)-1,4-diazepane.
What is the SMILES notation for 1-[2-(methoxymethyl)-6-[(3S)-oxolan-3-yl]pyrimidin-4-yl]-4-(pyridin-2-ylmethyl)-1,4-diazepane?
The canonical SMILES for 1-[2-(methoxymethyl)-6-[(3S)-oxolan-3-yl]pyrimidin-4-yl]-4-(pyridin-2-ylmethyl)-1,4-diazepane is COCc1nc([C@@H]2CCOC2)cc(N2CCCN(Cc3ccccn3)CC2)n1.
What is the InChIKey of 1-[2-(methoxymethyl)-6-[(3S)-oxolan-3-yl]pyrimidin-4-yl]-4-(pyridin-2-ylmethyl)-1,4-diazepane?
The InChIKey is GIGVBQCUEYJAKR-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H29N5O2/c1-27-16-20-23-19(17-6-12-28-15-17)13-21(24-20)26-9-4-8-25(10-11-26)14-18-5-2-3-7-22-18/h2-3,5,7,13,17H,4,6,8-12,14-16H2,1H3/t17-/m1/s1.
What are the key properties of 1-[2-(methoxymethyl)-6-[(3S)-oxolan-3-yl]pyrimidin-4-yl]-4-(pyridin-2-ylmethyl)-1,4-diazepane?
1-[2-(methoxymethyl)-6-[(3S)-oxolan-3-yl]pyrimidin-4-yl]-4-(pyridin-2-ylmethyl)-1,4-diazepane has a molecular weight of 383.50 g/mol, XLogP of 2.23, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(methoxymethyl)-6-[(3S)-oxolan-3-yl]pyrimidin-4-yl]-4-(pyridin-2-ylmethyl)-1,4-diazepane is sourced from PubChem (CID 126438234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).