[4-[[5-diazenyl-6-(3-phenylpropylamino)pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate

C19H27N7O4S — CID 155399291

IUPAC[4-[[5-diazenyl-6-(3-phenylpropylamino)pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
SMILES[H]/N=N/c1c(NCCCc2ccccc2)ncnc1NC1CC(O)C(COS(N)(=O)=O)C1
InChIInChI=1S/C19H27N7O4S/c20-26-17-18(22-8-4-7-13-5-2-1-3-6-13)23-12-24-19(17)25-15-9-14(16(27)10-15)11-30-31(21,28)29/h1-3,5-6,12,14-16,20,27H,4,7-11H2,(H2,21,28,29)(H2,22,23,24,25)/b26-20+
InChIKeyJYQZJSJLDFUJTF-LHLOQNFPSA-N
MW449.54 g/mol
LogP1.96
Rot. Bonds11

About [4-[[5-diazenyl-6-(3-phenylpropylamino)pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate

[4-[[5-diazenyl-6-(3-phenylpropylamino)pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate (PubChem CID 155399291) has the molecular formula C19H27N7O4S and a molecular weight of 449.54 g/mol. Its IUPAC name is [4-[[5-diazenyl-6-(3-phenylpropylamino)pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate.

Molecular Properties

Compound Name[4-[[5-diazenyl-6-(3-phenylpropylamino)pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
PubChem CID155399291
Molecular FormulaC19H27N7O4S
Molecular Weight449.54 g/mol
Exact Mass449.18
IUPAC Name[4-[[5-diazenyl-6-(3-phenylpropylamino)pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
SMILES[H]/N=N/c1c(NCCCc2ccccc2)ncnc1NC1CC(O)C(COS(N)(=O)=O)C1
InChIInChI=1S/C19H27N7O4S/c20-26-17-18(22-8-4-7-13-5-2-1-3-6-13)23-12-24-19(17)25-15-9-14(16(27)10-15)11-30-31(21,28)29/h1-3,5-6,12,14-16,20,27H,4,7-11H2,(H2,21,28,29)(H2,22,23,24,25)/b26-20+
InChIKeyJYQZJSJLDFUJTF-LHLOQNFPSA-N
XLogP1.96
TPSA175.67 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.54
LogP ≤ 51.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[[5-diazenyl-6-(3-phenylpropylamino)pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate?
The IUPAC name of [4-[[5-diazenyl-6-(3-phenylpropylamino)pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate (CID 155399291) is [4-[[5-diazenyl-6-(3-phenylpropylamino)pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate.
What is the SMILES notation for [4-[[5-diazenyl-6-(3-phenylpropylamino)pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate?
The canonical SMILES for [4-[[5-diazenyl-6-(3-phenylpropylamino)pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate is [H]/N=N/c1c(NCCCc2ccccc2)ncnc1NC1CC(O)C(COS(N)(=O)=O)C1.
What is the InChIKey of [4-[[5-diazenyl-6-(3-phenylpropylamino)pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate?
The InChIKey is JYQZJSJLDFUJTF-LHLOQNFPSA-N. The full InChI is InChI=1S/C19H27N7O4S/c20-26-17-18(22-8-4-7-13-5-2-1-3-6-13)23-12-24-19(17)25-15-9-14(16(27)10-15)11-30-31(21,28)29/h1-3,5-6,12,14-16,20,27H,4,7-11H2,(H2,21,28,29)(H2,22,23,24,25)/b26-20+.
What are the key properties of [4-[[5-diazenyl-6-(3-phenylpropylamino)pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate?
[4-[[5-diazenyl-6-(3-phenylpropylamino)pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate has a molecular weight of 449.54 g/mol, XLogP of 1.96, 11 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[5-diazenyl-6-(3-phenylpropylamino)pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate is sourced from PubChem (CID 155399291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).