[2-[[2-amino-4-(2,3-dimethylphenyl)-1,4-dihydropyrimidin-6-yl]amino]ethylamino] 4-methoxybenzenesulfinate

C21H27N5O3S — CID 118567900

IUPAC[2-[[2-amino-4-(2,3-dimethylphenyl)-1,4-dihydropyrimidin-6-yl]amino]ethylamino] 4-methoxybenzenesulfinate
SMILESCOc1ccc(S(=O)ONCCNC2=CC(c3cccc(C)c3C)N=C(N)N2)cc1
InChIInChI=1S/C21H27N5O3S/c1-14-5-4-6-18(15(14)2)19-13-20(26-21(22)25-19)23-11-12-24-29-30(27)17-9-7-16(28-3)8-10-17/h4-10,13,19,23-24H,11-12H2,1-3H3,(H3,22,25,26)
InChIKeyHRDPSESXNZPXGO-UHFFFAOYSA-N
MW429.55 g/mol
LogP1.95
Rot. Bonds9

About [2-[[2-amino-4-(2,3-dimethylphenyl)-1,4-dihydropyrimidin-6-yl]amino]ethylamino] 4-methoxybenzenesulfinate

[2-[[2-amino-4-(2,3-dimethylphenyl)-1,4-dihydropyrimidin-6-yl]amino]ethylamino] 4-methoxybenzenesulfinate (PubChem CID 118567900) has the molecular formula C21H27N5O3S and a molecular weight of 429.55 g/mol. Its IUPAC name is [2-[[2-amino-4-(2,3-dimethylphenyl)-1,4-dihydropyrimidin-6-yl]amino]ethylamino] 4-methoxybenzenesulfinate.

Molecular Properties

Compound Name[2-[[2-amino-4-(2,3-dimethylphenyl)-1,4-dihydropyrimidin-6-yl]amino]ethylamino] 4-methoxybenzenesulfinate
PubChem CID118567900
Molecular FormulaC21H27N5O3S
Molecular Weight429.55 g/mol
Exact Mass429.18
IUPAC Name[2-[[2-amino-4-(2,3-dimethylphenyl)-1,4-dihydropyrimidin-6-yl]amino]ethylamino] 4-methoxybenzenesulfinate
SMILESCOc1ccc(S(=O)ONCCNC2=CC(c3cccc(C)c3C)N=C(N)N2)cc1
InChIInChI=1S/C21H27N5O3S/c1-14-5-4-6-18(15(14)2)19-13-20(26-21(22)25-19)23-11-12-24-29-30(27)17-9-7-16(28-3)8-10-17/h4-10,13,19,23-24H,11-12H2,1-3H3,(H3,22,25,26)
InChIKeyHRDPSESXNZPXGO-UHFFFAOYSA-N
XLogP1.95
TPSA110.00 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.55
LogP ≤ 51.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[[2-amino-4-(2,3-dimethylphenyl)-1,4-dihydropyrimidin-6-yl]amino]ethylamino] 4-methoxybenzenesulfinate?
The IUPAC name of [2-[[2-amino-4-(2,3-dimethylphenyl)-1,4-dihydropyrimidin-6-yl]amino]ethylamino] 4-methoxybenzenesulfinate (CID 118567900) is [2-[[2-amino-4-(2,3-dimethylphenyl)-1,4-dihydropyrimidin-6-yl]amino]ethylamino] 4-methoxybenzenesulfinate.
What is the SMILES notation for [2-[[2-amino-4-(2,3-dimethylphenyl)-1,4-dihydropyrimidin-6-yl]amino]ethylamino] 4-methoxybenzenesulfinate?
The canonical SMILES for [2-[[2-amino-4-(2,3-dimethylphenyl)-1,4-dihydropyrimidin-6-yl]amino]ethylamino] 4-methoxybenzenesulfinate is COc1ccc(S(=O)ONCCNC2=CC(c3cccc(C)c3C)N=C(N)N2)cc1.
What is the InChIKey of [2-[[2-amino-4-(2,3-dimethylphenyl)-1,4-dihydropyrimidin-6-yl]amino]ethylamino] 4-methoxybenzenesulfinate?
The InChIKey is HRDPSESXNZPXGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O3S/c1-14-5-4-6-18(15(14)2)19-13-20(26-21(22)25-19)23-11-12-24-29-30(27)17-9-7-16(28-3)8-10-17/h4-10,13,19,23-24H,11-12H2,1-3H3,(H3,22,25,26).
What are the key properties of [2-[[2-amino-4-(2,3-dimethylphenyl)-1,4-dihydropyrimidin-6-yl]amino]ethylamino] 4-methoxybenzenesulfinate?
[2-[[2-amino-4-(2,3-dimethylphenyl)-1,4-dihydropyrimidin-6-yl]amino]ethylamino] 4-methoxybenzenesulfinate has a molecular weight of 429.55 g/mol, XLogP of 1.95, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-amino-4-(2,3-dimethylphenyl)-1,4-dihydropyrimidin-6-yl]amino]ethylamino] 4-methoxybenzenesulfinate is sourced from PubChem (CID 118567900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).