1-[(2-methoxypyrimidin-5-yl)methyl]-4-(pyridin-2-ylmethyl)-1,4-diazepane

C17H23N5O — CID 131901461

IUPAC1-[(2-methoxypyrimidin-5-yl)methyl]-4-(pyridin-2-ylmethyl)-1,4-diazepane
SMILESCOc1ncc(CN2CCCN(Cc3ccccn3)CC2)cn1
InChIInChI=1S/C17H23N5O/c1-23-17-19-11-15(12-20-17)13-21-7-4-8-22(10-9-21)14-16-5-2-3-6-18-16/h2-3,5-6,11-12H,4,7-10,13-14H2,1H3
InChIKeyAMAXWMHLXVDQEB-UHFFFAOYSA-N
MW313.41 g/mol
LogP1.59
Rot. Bonds5

About 1-[(2-methoxypyrimidin-5-yl)methyl]-4-(pyridin-2-ylmethyl)-1,4-diazepane

1-[(2-methoxypyrimidin-5-yl)methyl]-4-(pyridin-2-ylmethyl)-1,4-diazepane (PubChem CID 131901461) has the molecular formula C17H23N5O and a molecular weight of 313.41 g/mol. Its IUPAC name is 1-[(2-methoxypyrimidin-5-yl)methyl]-4-(pyridin-2-ylmethyl)-1,4-diazepane.

Molecular Properties

Compound Name1-[(2-methoxypyrimidin-5-yl)methyl]-4-(pyridin-2-ylmethyl)-1,4-diazepane
PubChem CID131901461
Molecular FormulaC17H23N5O
Molecular Weight313.41 g/mol
Exact Mass313.19
IUPAC Name1-[(2-methoxypyrimidin-5-yl)methyl]-4-(pyridin-2-ylmethyl)-1,4-diazepane
SMILESCOc1ncc(CN2CCCN(Cc3ccccn3)CC2)cn1
InChIInChI=1S/C17H23N5O/c1-23-17-19-11-15(12-20-17)13-21-7-4-8-22(10-9-21)14-16-5-2-3-6-18-16/h2-3,5-6,11-12H,4,7-10,13-14H2,1H3
InChIKeyAMAXWMHLXVDQEB-UHFFFAOYSA-N
XLogP1.59
TPSA54.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.41
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-methoxy-5-(piperidin-1-ylmethyl)pyrimidine
CID 163258215
1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-4-(pyridin-2-ylmethyl)-1,4-diazepane
CID 23904287
1-[(3-chloro-4-ethoxyphenyl)methyl]-4-(pyridin-2-ylmethyl)-1,4-diazepane
CID 77091713
1-(4-methoxyphenyl)-4-(pyridin-2-ylmethyl)piperazine
CID 134032862
1-(1H-imidazol-2-ylmethyl)-4-(pyridin-2-ylmethyl)-1,4-diazepane
CID 3597309
3-(pyridin-2-ylmethyl)-9-(2-pyrrolidin-1-ylethyl)-3,9-diazaspiro[5.5]undecane
CID 97450332
bis(acetonitrile);1,4-bis(pyridin-2-ylmethyl)-1,4-diazepane;nickel(2+);bis(tetraphenylboranuide)
CID 139171280
(1R,5R)-9-(2,4-dimethoxypyrimidin-5-yl)-3-(pyridin-2-ylmethyl)-3-azabicyclo[3.3.1]nonan-9-ol
CID 98132281
6-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]pyridin-3-amine
CID 67519428
methyl 6-[4-(pyridin-2-ylmethyl)-1,4-diazepane-1-carbonyl]pyridine-3-carboxylate
CID 3793031
1-phenyl-4-(pyridin-2-ylmethyl)piperazine
CID 1090338
1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]ethanol
CID 141230440

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methoxypyrimidin-5-yl)methyl]-4-(pyridin-2-ylmethyl)-1,4-diazepane?
The IUPAC name of 1-[(2-methoxypyrimidin-5-yl)methyl]-4-(pyridin-2-ylmethyl)-1,4-diazepane (CID 131901461) is 1-[(2-methoxypyrimidin-5-yl)methyl]-4-(pyridin-2-ylmethyl)-1,4-diazepane.
What is the SMILES notation for 1-[(2-methoxypyrimidin-5-yl)methyl]-4-(pyridin-2-ylmethyl)-1,4-diazepane?
The canonical SMILES for 1-[(2-methoxypyrimidin-5-yl)methyl]-4-(pyridin-2-ylmethyl)-1,4-diazepane is COc1ncc(CN2CCCN(Cc3ccccn3)CC2)cn1.
What is the InChIKey of 1-[(2-methoxypyrimidin-5-yl)methyl]-4-(pyridin-2-ylmethyl)-1,4-diazepane?
The InChIKey is AMAXWMHLXVDQEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O/c1-23-17-19-11-15(12-20-17)13-21-7-4-8-22(10-9-21)14-16-5-2-3-6-18-16/h2-3,5-6,11-12H,4,7-10,13-14H2,1H3.
What are the key properties of 1-[(2-methoxypyrimidin-5-yl)methyl]-4-(pyridin-2-ylmethyl)-1,4-diazepane?
1-[(2-methoxypyrimidin-5-yl)methyl]-4-(pyridin-2-ylmethyl)-1,4-diazepane has a molecular weight of 313.41 g/mol, XLogP of 1.59, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methoxypyrimidin-5-yl)methyl]-4-(pyridin-2-ylmethyl)-1,4-diazepane is sourced from PubChem (CID 131901461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).