1-benzyl-4-[4-methyl-6-(methylamino)pyrimidin-2-yl]-1,4-diazepan-6-ol

C18H25N5O — CID 72894112

IUPAC1-benzyl-4-[4-methyl-6-(methylamino)pyrimidin-2-yl]-1,4-diazepan-6-ol
SMILESCNc1cc(C)nc(N2CCN(Cc3ccccc3)CC(O)C2)n1
InChIInChI=1S/C18H25N5O/c1-14-10-17(19-2)21-18(20-14)23-9-8-22(12-16(24)13-23)11-15-6-4-3-5-7-15/h3-7,10,16,24H,8-9,11-13H2,1-2H3,(H,19,20,21)
InChIKeyMLWKDSVPCWSWFD-UHFFFAOYSA-N
MW327.43 g/mol
LogP1.51
Rot. Bonds4

About 1-benzyl-4-[4-methyl-6-(methylamino)pyrimidin-2-yl]-1,4-diazepan-6-ol

1-benzyl-4-[4-methyl-6-(methylamino)pyrimidin-2-yl]-1,4-diazepan-6-ol (PubChem CID 72894112) has the molecular formula C18H25N5O and a molecular weight of 327.43 g/mol. Its IUPAC name is 1-benzyl-4-[4-methyl-6-(methylamino)pyrimidin-2-yl]-1,4-diazepan-6-ol.

Molecular Properties

Compound Name1-benzyl-4-[4-methyl-6-(methylamino)pyrimidin-2-yl]-1,4-diazepan-6-ol
PubChem CID72894112
Molecular FormulaC18H25N5O
Molecular Weight327.43 g/mol
Exact Mass327.21
IUPAC Name1-benzyl-4-[4-methyl-6-(methylamino)pyrimidin-2-yl]-1,4-diazepan-6-ol
SMILESCNc1cc(C)nc(N2CCN(Cc3ccccc3)CC(O)C2)n1
InChIInChI=1S/C18H25N5O/c1-14-10-17(19-2)21-18(20-14)23-9-8-22(12-16(24)13-23)11-15-6-4-3-5-7-15/h3-7,10,16,24H,8-9,11-13H2,1-2H3,(H,19,20,21)
InChIKeyMLWKDSVPCWSWFD-UHFFFAOYSA-N
XLogP1.51
TPSA64.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-N-benzyl-4-N-butyl-6-methylpyrimidine-2,4-diamine
CID 659917
AS1269574
CID 5332859
2-({6-[(3-Methylphenyl)amino]pyrimidin-4-yl}amino)ethan-1-ol
CID 5328382
N2-benzyl-N4-cyclohexyl-6-methylpyrimidine-2,4-diamine
CID 697226
N-benzyl-4-methyl-6-piperidin-1-ylpyrimidin-2-amine
CID 950649
Rescovitine
CID 46881287
N2,N4-dibenzyl-6-methyl-pyrimidine-2,4-diamine
CID 697225
Ethanol, 2-[4-(4-benzylaminoquinazolin-2-yl)piperazin-1-yl]-
CID 1158941
2-(2-Phenylamino-quinazolin-4-ylamino)-ethanol
CID 9549592
2-{[2-(Phenylamino)quinazolin-4-yl]amino}ethanol
CID 1816791
6-methyl-N-(4-methylphenyl)-2-morpholin-4-ylpyrimidin-4-amine
CID 1868950
2-(4-{4-[(1-Phenylethyl)amino]quinazolin-2-yl}piperazin-1-yl)ethanol
CID 2989844

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[4-methyl-6-(methylamino)pyrimidin-2-yl]-1,4-diazepan-6-ol?
The IUPAC name of 1-benzyl-4-[4-methyl-6-(methylamino)pyrimidin-2-yl]-1,4-diazepan-6-ol (CID 72894112) is 1-benzyl-4-[4-methyl-6-(methylamino)pyrimidin-2-yl]-1,4-diazepan-6-ol.
What is the SMILES notation for 1-benzyl-4-[4-methyl-6-(methylamino)pyrimidin-2-yl]-1,4-diazepan-6-ol?
The canonical SMILES for 1-benzyl-4-[4-methyl-6-(methylamino)pyrimidin-2-yl]-1,4-diazepan-6-ol is CNc1cc(C)nc(N2CCN(Cc3ccccc3)CC(O)C2)n1.
What is the InChIKey of 1-benzyl-4-[4-methyl-6-(methylamino)pyrimidin-2-yl]-1,4-diazepan-6-ol?
The InChIKey is MLWKDSVPCWSWFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O/c1-14-10-17(19-2)21-18(20-14)23-9-8-22(12-16(24)13-23)11-15-6-4-3-5-7-15/h3-7,10,16,24H,8-9,11-13H2,1-2H3,(H,19,20,21).
What are the key properties of 1-benzyl-4-[4-methyl-6-(methylamino)pyrimidin-2-yl]-1,4-diazepan-6-ol?
1-benzyl-4-[4-methyl-6-(methylamino)pyrimidin-2-yl]-1,4-diazepan-6-ol has a molecular weight of 327.43 g/mol, XLogP of 1.51, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[4-methyl-6-(methylamino)pyrimidin-2-yl]-1,4-diazepan-6-ol is sourced from PubChem (CID 72894112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).