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

C17H28N4O — CID 125008728

IUPAC1-methyl-4-[[2-[(2R)-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-/m1/s1
InChIKeyUXFSGUGFTHWDPD-QGZVFWFLSA-N
MW304.44 g/mol
LogP2.03
Rot. Bonds3

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

1-methyl-4-[[2-[(2R)-2-methyloxan-2-yl]pyrimidin-5-yl]methyl]-1,4-diazepane (PubChem CID 125008728) has the molecular formula C17H28N4O and a molecular weight of 304.44 g/mol. Its IUPAC name is 1-methyl-4-[[2-[(2R)-2-methyloxan-2-yl]pyrimidin-5-yl]methyl]-1,4-diazepane.

Molecular Properties

Compound Name1-methyl-4-[[2-[(2R)-2-methyloxan-2-yl]pyrimidin-5-yl]methyl]-1,4-diazepane
PubChem CID125008728
Molecular FormulaC17H28N4O
Molecular Weight304.44 g/mol
Exact Mass304.23
IUPAC Name1-methyl-4-[[2-[(2R)-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-/m1/s1
InChIKeyUXFSGUGFTHWDPD-QGZVFWFLSA-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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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[[2-[(2R)-2-methyloxan-2-yl]pyrimidin-5-yl]methyl]-1,4-diazepane?
The IUPAC name of 1-methyl-4-[[2-[(2R)-2-methyloxan-2-yl]pyrimidin-5-yl]methyl]-1,4-diazepane (CID 125008728) is 1-methyl-4-[[2-[(2R)-2-methyloxan-2-yl]pyrimidin-5-yl]methyl]-1,4-diazepane.
What is the SMILES notation for 1-methyl-4-[[2-[(2R)-2-methyloxan-2-yl]pyrimidin-5-yl]methyl]-1,4-diazepane?
The canonical SMILES for 1-methyl-4-[[2-[(2R)-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-[(2R)-2-methyloxan-2-yl]pyrimidin-5-yl]methyl]-1,4-diazepane?
The InChIKey is UXFSGUGFTHWDPD-QGZVFWFLSA-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-/m1/s1.
What are the key properties of 1-methyl-4-[[2-[(2R)-2-methyloxan-2-yl]pyrimidin-5-yl]methyl]-1,4-diazepane?
1-methyl-4-[[2-[(2R)-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-[(2R)-2-methyloxan-2-yl]pyrimidin-5-yl]methyl]-1,4-diazepane is sourced from PubChem (CID 125008728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).