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

C18H25N5O — CID 97278299

IUPAC(6S)-1-benzyl-4-[4-methyl-6-(methylamino)pyrimidin-2-yl]-1,4-diazepan-6-ol
SMILESCNc1cc(C)nc(N2CCN(Cc3ccccc3)C[C@H](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)/t16-/m0/s1
InChIKeyMLWKDSVPCWSWFD-INIZCTEOSA-N
MW327.43 g/mol
LogP1.51
Rot. Bonds4

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

(6S)-1-benzyl-4-[4-methyl-6-(methylamino)pyrimidin-2-yl]-1,4-diazepan-6-ol (PubChem CID 97278299) has the molecular formula C18H25N5O and a molecular weight of 327.43 g/mol. Its IUPAC name is (6S)-1-benzyl-4-[4-methyl-6-(methylamino)pyrimidin-2-yl]-1,4-diazepan-6-ol.

Molecular Properties

Compound Name(6S)-1-benzyl-4-[4-methyl-6-(methylamino)pyrimidin-2-yl]-1,4-diazepan-6-ol
PubChem CID97278299
Molecular FormulaC18H25N5O
Molecular Weight327.43 g/mol
Exact Mass327.21
IUPAC Name(6S)-1-benzyl-4-[4-methyl-6-(methylamino)pyrimidin-2-yl]-1,4-diazepan-6-ol
SMILESCNc1cc(C)nc(N2CCN(Cc3ccccc3)C[C@H](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)/t16-/m0/s1
InChIKeyMLWKDSVPCWSWFD-INIZCTEOSA-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

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

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Related Compounds

1-benzyl-4-pyrimidin-2-yl-1,4-diazepan-6-ol
CID 72907511
1-benzyl-4-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-6-ol
CID 72860692
2-(4-benzylpiperazin-1-yl)-6-methyl-N-propylpyrimidin-4-amine
CID 112906857
2-(4-benzylpiperazin-1-yl)-N-(2,6-dimethylphenyl)-6-methylpyrimidin-4-amine
CID 112922149
2-(4-benzylpiperazin-1-yl)-6-methyl-N-prop-2-enylpyrimidin-4-amine
CID 112907733
1-benzyl-4-(4-methyl-2-pyridinyl)-1,4-diazepan-6-ol
CID 72919693
(6S)-1-benzyl-4-[(6-methyl-2-pyridinyl)methyl]-1,4-diazepan-6-ol
CID 97285618
(6R)-1-benzyl-4-(5-ethyl-2,6-dimethylpyrimidin-4-yl)-1,4-diazepan-6-ol
CID 99974314
2-(4-benzylpiperazin-1-yl)-N-(2-methoxyethyl)-6-methylpyrimidin-4-amine
CID 112911357
2-[(2R)-1-[(3-methoxyphenyl)methyl]-4-[4-methyl-6-(methylamino)pyrimidin-2-yl]piperazin-2-yl]ethanol
CID 95863076
2-(4-benzylpiperazin-1-yl)-N-cyclopropyl-6-methylpyrimidine-4-carboxamide
CID 109319885
1-[2-(4-benzylpiperazin-1-yl)-6-methylpyrimidin-4-yl]azepane
CID 112922137

Frequently Asked Questions

What is the IUPAC name of (6S)-1-benzyl-4-[4-methyl-6-(methylamino)pyrimidin-2-yl]-1,4-diazepan-6-ol?
The IUPAC name of (6S)-1-benzyl-4-[4-methyl-6-(methylamino)pyrimidin-2-yl]-1,4-diazepan-6-ol (CID 97278299) is (6S)-1-benzyl-4-[4-methyl-6-(methylamino)pyrimidin-2-yl]-1,4-diazepan-6-ol.
What is the SMILES notation for (6S)-1-benzyl-4-[4-methyl-6-(methylamino)pyrimidin-2-yl]-1,4-diazepan-6-ol?
The canonical SMILES for (6S)-1-benzyl-4-[4-methyl-6-(methylamino)pyrimidin-2-yl]-1,4-diazepan-6-ol is CNc1cc(C)nc(N2CCN(Cc3ccccc3)C[C@H](O)C2)n1.
What is the InChIKey of (6S)-1-benzyl-4-[4-methyl-6-(methylamino)pyrimidin-2-yl]-1,4-diazepan-6-ol?
The InChIKey is MLWKDSVPCWSWFD-INIZCTEOSA-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)/t16-/m0/s1.
What are the key properties of (6S)-1-benzyl-4-[4-methyl-6-(methylamino)pyrimidin-2-yl]-1,4-diazepan-6-ol?
(6S)-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 (6S)-1-benzyl-4-[4-methyl-6-(methylamino)pyrimidin-2-yl]-1,4-diazepan-6-ol is sourced from PubChem (CID 97278299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).