N-[3-[[2-amino-4-(2,3-dimethylphenyl)-1,4-dihydropyrimidin-6-yl]amino]propyl]methanesulfinimidic acid

C16H25N5OS — CID 118568137

IUPACN-[3-[[2-amino-4-(2,3-dimethylphenyl)-1,4-dihydropyrimidin-6-yl]amino]propyl]methanesulfinimidic acid
SMILESCc1cccc(C2C=C(NCCC/N=S(\C)O)NC(N)=N2)c1C
InChIInChI=1S/C16H25N5OS/c1-11-6-4-7-13(12(11)2)14-10-15(21-16(17)20-14)18-8-5-9-19-23(3)22/h4,6-7,10,14,18H,5,8-9H2,1-3H3,(H,19,22)(H3,17,20,21)
InChIKeyUOZXZKDNLHKDCU-UHFFFAOYSA-N
MW335.48 g/mol
LogP1.99
Rot. Bonds6

About N-[3-[[2-amino-4-(2,3-dimethylphenyl)-1,4-dihydropyrimidin-6-yl]amino]propyl]methanesulfinimidic acid

N-[3-[[2-amino-4-(2,3-dimethylphenyl)-1,4-dihydropyrimidin-6-yl]amino]propyl]methanesulfinimidic acid (PubChem CID 118568137) has the molecular formula C16H25N5OS and a molecular weight of 335.48 g/mol. Its IUPAC name is N-[3-[[2-amino-4-(2,3-dimethylphenyl)-1,4-dihydropyrimidin-6-yl]amino]propyl]methanesulfinimidic acid.

Molecular Properties

Compound NameN-[3-[[2-amino-4-(2,3-dimethylphenyl)-1,4-dihydropyrimidin-6-yl]amino]propyl]methanesulfinimidic acid
PubChem CID118568137
Molecular FormulaC16H25N5OS
Molecular Weight335.48 g/mol
Exact Mass335.18
IUPAC NameN-[3-[[2-amino-4-(2,3-dimethylphenyl)-1,4-dihydropyrimidin-6-yl]amino]propyl]methanesulfinimidic acid
SMILESCc1cccc(C2C=C(NCCC/N=S(\C)O)NC(N)=N2)c1C
InChIInChI=1S/C16H25N5OS/c1-11-6-4-7-13(12(11)2)14-10-15(21-16(17)20-14)18-8-5-9-19-23(3)22/h4,6-7,10,14,18H,5,8-9H2,1-3H3,(H,19,22)(H3,17,20,21)
InChIKeyUOZXZKDNLHKDCU-UHFFFAOYSA-N
XLogP1.99
TPSA95.03 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.48
LogP ≤ 51.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-amino-4-(2,3-dimethylphenyl)-1,4-dihydropyrimidin-6-yl]amino]propyl]methanesulfinimidic acid?
The IUPAC name of N-[3-[[2-amino-4-(2,3-dimethylphenyl)-1,4-dihydropyrimidin-6-yl]amino]propyl]methanesulfinimidic acid (CID 118568137) is N-[3-[[2-amino-4-(2,3-dimethylphenyl)-1,4-dihydropyrimidin-6-yl]amino]propyl]methanesulfinimidic acid.
What is the SMILES notation for N-[3-[[2-amino-4-(2,3-dimethylphenyl)-1,4-dihydropyrimidin-6-yl]amino]propyl]methanesulfinimidic acid?
The canonical SMILES for N-[3-[[2-amino-4-(2,3-dimethylphenyl)-1,4-dihydropyrimidin-6-yl]amino]propyl]methanesulfinimidic acid is Cc1cccc(C2C=C(NCCC/N=S(\C)O)NC(N)=N2)c1C.
What is the InChIKey of N-[3-[[2-amino-4-(2,3-dimethylphenyl)-1,4-dihydropyrimidin-6-yl]amino]propyl]methanesulfinimidic acid?
The InChIKey is UOZXZKDNLHKDCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5OS/c1-11-6-4-7-13(12(11)2)14-10-15(21-16(17)20-14)18-8-5-9-19-23(3)22/h4,6-7,10,14,18H,5,8-9H2,1-3H3,(H,19,22)(H3,17,20,21).
What are the key properties of N-[3-[[2-amino-4-(2,3-dimethylphenyl)-1,4-dihydropyrimidin-6-yl]amino]propyl]methanesulfinimidic acid?
N-[3-[[2-amino-4-(2,3-dimethylphenyl)-1,4-dihydropyrimidin-6-yl]amino]propyl]methanesulfinimidic acid has a molecular weight of 335.48 g/mol, XLogP of 1.99, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-amino-4-(2,3-dimethylphenyl)-1,4-dihydropyrimidin-6-yl]amino]propyl]methanesulfinimidic acid is sourced from PubChem (CID 118568137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).