6-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-N-methylpyrimidin-4-amine

C18H25N5O — CID 138022474

IUPAC6-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-N-methylpyrimidin-4-amine
SMILESCNc1cc(N2CCCN(Cc3ccc(OC)cc3)CC2)ncn1
InChIInChI=1S/C18H25N5O/c1-19-17-12-18(21-14-20-17)23-9-3-8-22(10-11-23)13-15-4-6-16(24-2)7-5-15/h4-7,12,14H,3,8-11,13H2,1-2H3,(H,19,20,21)
InChIKeyYUBRVEGHHLBAQR-UHFFFAOYSA-N
MW327.43 g/mol
LogP2.24
Rot. Bonds5

About 6-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-N-methylpyrimidin-4-amine

6-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-N-methylpyrimidin-4-amine (PubChem CID 138022474) has the molecular formula C18H25N5O and a molecular weight of 327.43 g/mol. Its IUPAC name is 6-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-N-methylpyrimidin-4-amine.

Molecular Properties

Compound Name6-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-N-methylpyrimidin-4-amine
PubChem CID138022474
Molecular FormulaC18H25N5O
Molecular Weight327.43 g/mol
Exact Mass327.21
IUPAC Name6-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-N-methylpyrimidin-4-amine
SMILESCNc1cc(N2CCCN(Cc3ccc(OC)cc3)CC2)ncn1
InChIInChI=1S/C18H25N5O/c1-19-17-12-18(21-14-20-17)23-9-3-8-22(10-11-23)13-15-4-6-16(24-2)7-5-15/h4-7,12,14H,3,8-11,13H2,1-2H3,(H,19,20,21)
InChIKeyYUBRVEGHHLBAQR-UHFFFAOYSA-N
XLogP2.24
TPSA53.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1,4,7-tris[(4-methoxyphenyl)methyl]-1,4,7-triazecane
CID 66887441
4-[[4-(6-pyrrolidin-1-ylpyrimidin-4-yl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 133290411
4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-6-pyrrolidin-1-ylpyrimidine
CID 154575798
1-[(4-chlorophenyl)methyl]-4-(4-methoxyphenyl)-1,4-diazepane
CID 55830862
7-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 18133135
N-[[(3S)-3-hydroxy-1-[6-(methylamino)pyrimidin-4-yl]piperidin-3-yl]methyl]-N-methyl-2-[4-(pyrrolidin-1-ylmethyl)phenoxy]acetamide
CID 124976415
N-methyl-6-[4-(2-methylpropyl)piperazin-1-yl]pyrimidin-4-amine
CID 80825091
4-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]pyridine-2-carboxamide
CID 133313581
4-methoxy-6-[4-[2-(4-methoxyphenyl)ethyl]piperazin-1-yl]pyrimidine
CID 155800641
1-[(4-methoxyphenyl)methyl]-4-prop-2-enyl-1,4-diazepane
CID 51075596
1-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]azepane
CID 112862175
2-(4-methoxyphenoxy)-N-(6-pyrrolidin-1-ylpyrimidin-4-yl)acetamide
CID 90544868

Frequently Asked Questions

What is the IUPAC name of 6-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-N-methylpyrimidin-4-amine?
The IUPAC name of 6-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-N-methylpyrimidin-4-amine (CID 138022474) is 6-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-N-methylpyrimidin-4-amine.
What is the SMILES notation for 6-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-N-methylpyrimidin-4-amine?
The canonical SMILES for 6-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-N-methylpyrimidin-4-amine is CNc1cc(N2CCCN(Cc3ccc(OC)cc3)CC2)ncn1.
What is the InChIKey of 6-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-N-methylpyrimidin-4-amine?
The InChIKey is YUBRVEGHHLBAQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O/c1-19-17-12-18(21-14-20-17)23-9-3-8-22(10-11-23)13-15-4-6-16(24-2)7-5-15/h4-7,12,14H,3,8-11,13H2,1-2H3,(H,19,20,21).
What are the key properties of 6-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-N-methylpyrimidin-4-amine?
6-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-N-methylpyrimidin-4-amine has a molecular weight of 327.43 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-N-methylpyrimidin-4-amine is sourced from PubChem (CID 138022474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).