N-(4-fluorophenyl)-2-[4-(3-methoxyphenyl)sulfanylpiperazin-1-yl]-4,5-dimethyl-4,5-dihydropyrimidin-6-amine

C23H28FN5OS — CID 138647122

IUPACN-(4-fluorophenyl)-2-[4-(3-methoxyphenyl)sulfanylpiperazin-1-yl]-4,5-dimethyl-4,5-dihydropyrimidin-6-amine
SMILESCOc1cccc(SN2CCN(C3=NC(C)C(C)C(Nc4ccc(F)cc4)=N3)CC2)c1
InChIInChI=1S/C23H28FN5OS/c1-16-17(2)25-23(27-22(16)26-19-9-7-18(24)8-10-19)28-11-13-29(14-12-28)31-21-6-4-5-20(15-21)30-3/h4-10,15-17H,11-14H2,1-3H3,(H,25,26,27)
InChIKeyQXEWEUWEIIFVMM-UHFFFAOYSA-N
MW441.58 g/mol
LogP4.36
Rot. Bonds4

About N-(4-fluorophenyl)-2-[4-(3-methoxyphenyl)sulfanylpiperazin-1-yl]-4,5-dimethyl-4,5-dihydropyrimidin-6-amine

N-(4-fluorophenyl)-2-[4-(3-methoxyphenyl)sulfanylpiperazin-1-yl]-4,5-dimethyl-4,5-dihydropyrimidin-6-amine (PubChem CID 138647122) has the molecular formula C23H28FN5OS and a molecular weight of 441.58 g/mol. Its IUPAC name is N-(4-fluorophenyl)-2-[4-(3-methoxyphenyl)sulfanylpiperazin-1-yl]-4,5-dimethyl-4,5-dihydropyrimidin-6-amine.

Molecular Properties

Compound NameN-(4-fluorophenyl)-2-[4-(3-methoxyphenyl)sulfanylpiperazin-1-yl]-4,5-dimethyl-4,5-dihydropyrimidin-6-amine
PubChem CID138647122
Molecular FormulaC23H28FN5OS
Molecular Weight441.58 g/mol
Exact Mass441.20
IUPAC NameN-(4-fluorophenyl)-2-[4-(3-methoxyphenyl)sulfanylpiperazin-1-yl]-4,5-dimethyl-4,5-dihydropyrimidin-6-amine
SMILESCOc1cccc(SN2CCN(C3=NC(C)C(C)C(Nc4ccc(F)cc4)=N3)CC2)c1
InChIInChI=1S/C23H28FN5OS/c1-16-17(2)25-23(27-22(16)26-19-9-7-18(24)8-10-19)28-11-13-29(14-12-28)31-21-6-4-5-20(15-21)30-3/h4-10,15-17H,11-14H2,1-3H3,(H,25,26,27)
InChIKeyQXEWEUWEIIFVMM-UHFFFAOYSA-N
XLogP4.36
TPSA52.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.58
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-2-[4-(3-methoxyphenyl)sulfanylpiperazin-1-yl]-4,5-dimethyl-4,5-dihydropyrimidin-6-amine?
The IUPAC name of N-(4-fluorophenyl)-2-[4-(3-methoxyphenyl)sulfanylpiperazin-1-yl]-4,5-dimethyl-4,5-dihydropyrimidin-6-amine (CID 138647122) is N-(4-fluorophenyl)-2-[4-(3-methoxyphenyl)sulfanylpiperazin-1-yl]-4,5-dimethyl-4,5-dihydropyrimidin-6-amine.
What is the SMILES notation for N-(4-fluorophenyl)-2-[4-(3-methoxyphenyl)sulfanylpiperazin-1-yl]-4,5-dimethyl-4,5-dihydropyrimidin-6-amine?
The canonical SMILES for N-(4-fluorophenyl)-2-[4-(3-methoxyphenyl)sulfanylpiperazin-1-yl]-4,5-dimethyl-4,5-dihydropyrimidin-6-amine is COc1cccc(SN2CCN(C3=NC(C)C(C)C(Nc4ccc(F)cc4)=N3)CC2)c1.
What is the InChIKey of N-(4-fluorophenyl)-2-[4-(3-methoxyphenyl)sulfanylpiperazin-1-yl]-4,5-dimethyl-4,5-dihydropyrimidin-6-amine?
The InChIKey is QXEWEUWEIIFVMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN5OS/c1-16-17(2)25-23(27-22(16)26-19-9-7-18(24)8-10-19)28-11-13-29(14-12-28)31-21-6-4-5-20(15-21)30-3/h4-10,15-17H,11-14H2,1-3H3,(H,25,26,27).
What are the key properties of N-(4-fluorophenyl)-2-[4-(3-methoxyphenyl)sulfanylpiperazin-1-yl]-4,5-dimethyl-4,5-dihydropyrimidin-6-amine?
N-(4-fluorophenyl)-2-[4-(3-methoxyphenyl)sulfanylpiperazin-1-yl]-4,5-dimethyl-4,5-dihydropyrimidin-6-amine has a molecular weight of 441.58 g/mol, XLogP of 4.36, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-2-[4-(3-methoxyphenyl)sulfanylpiperazin-1-yl]-4,5-dimethyl-4,5-dihydropyrimidin-6-amine is sourced from PubChem (CID 138647122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).