1-[6-(methoxymethyl)-2-phenylpyrimidin-4-yl]-1,4-diazepane

C17H22N4O — CID 71564074

IUPAC1-[6-(methoxymethyl)-2-phenylpyrimidin-4-yl]-1,4-diazepane
SMILESCOCc1cc(N2CCCNCC2)nc(-c2ccccc2)n1
InChIInChI=1S/C17H22N4O/c1-22-13-15-12-16(21-10-5-8-18-9-11-21)20-17(19-15)14-6-3-2-4-7-14/h2-4,6-7,12,18H,5,8-11,13H2,1H3
InChIKeyFVGRQRQOEXNLHP-UHFFFAOYSA-N
MW298.39 g/mol
LogP2.09
Rot. Bonds4

About 1-[6-(methoxymethyl)-2-phenylpyrimidin-4-yl]-1,4-diazepane

1-[6-(methoxymethyl)-2-phenylpyrimidin-4-yl]-1,4-diazepane (PubChem CID 71564074) has the molecular formula C17H22N4O and a molecular weight of 298.39 g/mol. Its IUPAC name is 1-[6-(methoxymethyl)-2-phenylpyrimidin-4-yl]-1,4-diazepane.

Molecular Properties

Compound Name1-[6-(methoxymethyl)-2-phenylpyrimidin-4-yl]-1,4-diazepane
PubChem CID71564074
Molecular FormulaC17H22N4O
Molecular Weight298.39 g/mol
Exact Mass298.18
IUPAC Name1-[6-(methoxymethyl)-2-phenylpyrimidin-4-yl]-1,4-diazepane
SMILESCOCc1cc(N2CCCNCC2)nc(-c2ccccc2)n1
InChIInChI=1S/C17H22N4O/c1-22-13-15-12-16(21-10-5-8-18-9-11-21)20-17(19-15)14-6-3-2-4-7-14/h2-4,6-7,12,18H,5,8-11,13H2,1H3
InChIKeyFVGRQRQOEXNLHP-UHFFFAOYSA-N
XLogP2.09
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[6-(methoxymethyl)-2-phenylpyrimidin-4-yl]piperidine-4-carboxylic acid
CID 71564077
1-[2-(3-chlorophenyl)-6-propylpyrimidin-4-yl]-1,4-diazepane
CID 56767257
4-(methylsulfonylmethyl)-2-phenyl-6-pyrrolidin-1-ylpyrimidine
CID 1476707
2-phenyl-4-piperazin-1-yl-6-pyridin-2-ylpyrimidine
CID 56766861
2-(4-chlorophenyl)-4-piperazin-1-yl-6-propylpyrimidine
CID 56766948
2-(3-chlorophenyl)-4-piperazin-1-yl-6-propylpyrimidine
CID 56766929
2-[4-[6-(methoxymethyl)-2-pyridin-4-ylpyrimidin-4-yl]piperazin-1-yl]acetic acid
CID 56768552
2-phenyl-6-piperazin-1-ylpyrimidine-4-carboxamide
CID 141154526
4-(benzenesulfonylmethyl)-2-phenyl-6-pyrrolidin-1-ylpyrimidine
CID 1489510
1-(5-phenyl-1H-pyrazol-3-yl)-1,4-diazepane;hydrochloride
CID 154883656
4-tert-butyl-6-(methoxymethyl)-2-phenylpyrimidine
CID 59743640
4-cyclopentyloxy-6-(methoxymethyl)-2-phenylpyrimidine
CID 67464304

Frequently Asked Questions

What is the IUPAC name of 1-[6-(methoxymethyl)-2-phenylpyrimidin-4-yl]-1,4-diazepane?
The IUPAC name of 1-[6-(methoxymethyl)-2-phenylpyrimidin-4-yl]-1,4-diazepane (CID 71564074) is 1-[6-(methoxymethyl)-2-phenylpyrimidin-4-yl]-1,4-diazepane.
What is the SMILES notation for 1-[6-(methoxymethyl)-2-phenylpyrimidin-4-yl]-1,4-diazepane?
The canonical SMILES for 1-[6-(methoxymethyl)-2-phenylpyrimidin-4-yl]-1,4-diazepane is COCc1cc(N2CCCNCC2)nc(-c2ccccc2)n1.
What is the InChIKey of 1-[6-(methoxymethyl)-2-phenylpyrimidin-4-yl]-1,4-diazepane?
The InChIKey is FVGRQRQOEXNLHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O/c1-22-13-15-12-16(21-10-5-8-18-9-11-21)20-17(19-15)14-6-3-2-4-7-14/h2-4,6-7,12,18H,5,8-11,13H2,1H3.
What are the key properties of 1-[6-(methoxymethyl)-2-phenylpyrimidin-4-yl]-1,4-diazepane?
1-[6-(methoxymethyl)-2-phenylpyrimidin-4-yl]-1,4-diazepane has a molecular weight of 298.39 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(methoxymethyl)-2-phenylpyrimidin-4-yl]-1,4-diazepane is sourced from PubChem (CID 71564074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).