1-methyl-4-[[2-[(2S)-2-methyloxan-2-yl]pyrimidin-5-yl]methyl]-1,4-diazepane

C17H28N4O — CID 125008727

IUPAC1-methyl-4-[[2-[(2S)-2-methyloxan-2-yl]pyrimidin-5-yl]methyl]-1,4-diazepane
SMILESCN1CCCN(Cc2cnc([C@]3(C)CCCCO3)nc2)CC1
InChIInChI=1S/C17H28N4O/c1-17(6-3-4-11-22-17)16-18-12-15(13-19-16)14-21-8-5-7-20(2)9-10-21/h12-13H,3-11,14H2,1-2H3/t17-/m0/s1
InChIKeyUXFSGUGFTHWDPD-KRWDZBQOSA-N
MW304.44 g/mol
LogP2.03
Rot. Bonds3

About 1-methyl-4-[[2-[(2S)-2-methyloxan-2-yl]pyrimidin-5-yl]methyl]-1,4-diazepane

1-methyl-4-[[2-[(2S)-2-methyloxan-2-yl]pyrimidin-5-yl]methyl]-1,4-diazepane (PubChem CID 125008727) has the molecular formula C17H28N4O and a molecular weight of 304.44 g/mol. Its IUPAC name is 1-methyl-4-[[2-[(2S)-2-methyloxan-2-yl]pyrimidin-5-yl]methyl]-1,4-diazepane.

Molecular Properties

Compound Name1-methyl-4-[[2-[(2S)-2-methyloxan-2-yl]pyrimidin-5-yl]methyl]-1,4-diazepane
PubChem CID125008727
Molecular FormulaC17H28N4O
Molecular Weight304.44 g/mol
Exact Mass304.23
IUPAC Name1-methyl-4-[[2-[(2S)-2-methyloxan-2-yl]pyrimidin-5-yl]methyl]-1,4-diazepane
SMILESCN1CCCN(Cc2cnc([C@]3(C)CCCCO3)nc2)CC1
InChIInChI=1S/C17H28N4O/c1-17(6-3-4-11-22-17)16-18-12-15(13-19-16)14-21-8-5-7-20(2)9-10-21/h12-13H,3-11,14H2,1-2H3/t17-/m0/s1
InChIKeyUXFSGUGFTHWDPD-KRWDZBQOSA-N
XLogP2.03
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.44
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-methyl-4-[[2-[(2R)-2-methyloxan-2-yl]pyrimidin-5-yl]methyl]-1,4-diazepane
CID 125008728
N-[[2-[(2S)-2-methyloxan-2-yl]pyrimidin-5-yl]methyl]methanesulfonamide
CID 124988461
4-[(4-benzylpiperazin-1-yl)methyl]-2-(2-methyloxolan-2-yl)pyrimidine
CID 110118049
N-methyl-1-[5-methyl-2-(2-methyloxan-2-yl)pyrimidin-4-yl]methanamine
CID 114245206
N-[[2-[(2S)-2-methyloxan-2-yl]pyrimidin-5-yl]methyl]-2-thiophen-3-ylacetamide
CID 124951491
2-[benzyl-[[2-(2-methyloxan-2-yl)pyrimidin-5-yl]methyl]amino]acetic acid
CID 118739891
5-(1,4-diazepan-1-ylmethyl)-3-(2-methyloxan-2-yl)-1,2,4-oxadiazole
CID 80690233
3-(2-ethylimidazol-1-yl)-N-[[2-[(2S)-2-methyloxan-2-yl]pyrimidin-5-yl]methyl]propanamide
CID 124952350
11-[(2-methoxypyrimidin-5-yl)methyl]-3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane
CID 131925926
4-methyl-N-[[2-(2-methyloxan-2-yl)pyrimidin-5-yl]methyl]-1,3-thiazole-5-carboxamide
CID 110117829
1,8-bis[(3,5-ditert-butylphenyl)methyl]-4,11-dimethyl-1,4,8,11-tetrazacyclotetradecane
CID 132917367
2-methoxy-5-(piperidin-1-ylmethyl)pyrimidine
CID 163258215

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[[2-[(2S)-2-methyloxan-2-yl]pyrimidin-5-yl]methyl]-1,4-diazepane?
The IUPAC name of 1-methyl-4-[[2-[(2S)-2-methyloxan-2-yl]pyrimidin-5-yl]methyl]-1,4-diazepane (CID 125008727) is 1-methyl-4-[[2-[(2S)-2-methyloxan-2-yl]pyrimidin-5-yl]methyl]-1,4-diazepane.
What is the SMILES notation for 1-methyl-4-[[2-[(2S)-2-methyloxan-2-yl]pyrimidin-5-yl]methyl]-1,4-diazepane?
The canonical SMILES for 1-methyl-4-[[2-[(2S)-2-methyloxan-2-yl]pyrimidin-5-yl]methyl]-1,4-diazepane is CN1CCCN(Cc2cnc([C@]3(C)CCCCO3)nc2)CC1.
What is the InChIKey of 1-methyl-4-[[2-[(2S)-2-methyloxan-2-yl]pyrimidin-5-yl]methyl]-1,4-diazepane?
The InChIKey is UXFSGUGFTHWDPD-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H28N4O/c1-17(6-3-4-11-22-17)16-18-12-15(13-19-16)14-21-8-5-7-20(2)9-10-21/h12-13H,3-11,14H2,1-2H3/t17-/m0/s1.
What are the key properties of 1-methyl-4-[[2-[(2S)-2-methyloxan-2-yl]pyrimidin-5-yl]methyl]-1,4-diazepane?
1-methyl-4-[[2-[(2S)-2-methyloxan-2-yl]pyrimidin-5-yl]methyl]-1,4-diazepane has a molecular weight of 304.44 g/mol, XLogP of 2.03, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[[2-[(2S)-2-methyloxan-2-yl]pyrimidin-5-yl]methyl]-1,4-diazepane is sourced from PubChem (CID 125008727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).