2-[4-[(4-aminophenyl)methyl]piperazin-1-yl]-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one

C19H27N5OS — CID 136925283

IUPAC2-[4-[(4-aminophenyl)methyl]piperazin-1-yl]-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one
SMILESCC(C)SCc1cc(=O)[nH]c(N2CCN(Cc3ccc(N)cc3)CC2)n1
InChIInChI=1S/C19H27N5OS/c1-14(2)26-13-17-11-18(25)22-19(21-17)24-9-7-23(8-10-24)12-15-3-5-16(20)6-4-15/h3-6,11,14H,7-10,12-13,20H2,1-2H3,(H,21,22,25)
InChIKeyASVYYRNXVWEXEG-UHFFFAOYSA-N
MW373.53 g/mol
LogP2.32
Rot. Bonds6

About 2-[4-[(4-aminophenyl)methyl]piperazin-1-yl]-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one

2-[4-[(4-aminophenyl)methyl]piperazin-1-yl]-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one (PubChem CID 136925283) has the molecular formula C19H27N5OS and a molecular weight of 373.53 g/mol. Its IUPAC name is 2-[4-[(4-aminophenyl)methyl]piperazin-1-yl]-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[4-[(4-aminophenyl)methyl]piperazin-1-yl]-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one
PubChem CID136925283
Molecular FormulaC19H27N5OS
Molecular Weight373.53 g/mol
Exact Mass373.19
IUPAC Name2-[4-[(4-aminophenyl)methyl]piperazin-1-yl]-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one
SMILESCC(C)SCc1cc(=O)[nH]c(N2CCN(Cc3ccc(N)cc3)CC2)n1
InChIInChI=1S/C19H27N5OS/c1-14(2)26-13-17-11-18(25)22-19(21-17)24-9-7-23(8-10-24)12-15-3-5-16(20)6-4-15/h3-6,11,14H,7-10,12-13,20H2,1-2H3,(H,21,22,25)
InChIKeyASVYYRNXVWEXEG-UHFFFAOYSA-N
XLogP2.32
TPSA78.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.53
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-(4-benzylpiperazin-1-yl)-4-(pyrimidin-2-ylsulfanylmethyl)-1H-pyrimidin-6-one
CID 135652867
2-[4-(4-aminophenyl)piperazin-1-yl]-4-(propylsulfanylmethyl)-1H-pyrimidin-6-one
CID 136925297
4-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-2-(4-pentanoylpiperazin-1-yl)-1H-pyrimidin-6-one
CID 135933353
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-1H-pyrimidin-6-one
CID 135762469
4-(1,3-benzoxazol-2-ylsulfanylmethyl)-2-(4-ethylpiperazin-1-yl)-1H-pyrimidin-6-one
CID 135762396
2-[(4-fluorophenyl)methylsulfanyl]-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one
CID 136686222
4-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-2-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]-1H-pyrimidin-6-one
CID 135933355
4-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-2-[4-(3-methoxybenzoyl)piperazin-1-yl]-1H-pyrimidin-6-one
CID 135933396
4-(ethylsulfanylmethyl)-2-piperazin-1-yl-1H-pyrimidin-6-one
CID 136925290
2-(4-aminopiperidin-1-yl)-4-ethyl-1H-pyrimidin-6-one
CID 136740823
2-[4-(4-chlorophenyl)piperazin-1-yl]-4-(methoxymethyl)-1H-pyrimidin-6-one
CID 135911475
2-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-4-(piperidin-1-ylmethyl)-1H-pyrimidin-6-one
CID 135933159

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-aminophenyl)methyl]piperazin-1-yl]-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-[4-[(4-aminophenyl)methyl]piperazin-1-yl]-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one (CID 136925283) is 2-[4-[(4-aminophenyl)methyl]piperazin-1-yl]-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[4-[(4-aminophenyl)methyl]piperazin-1-yl]-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-[4-[(4-aminophenyl)methyl]piperazin-1-yl]-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one is CC(C)SCc1cc(=O)[nH]c(N2CCN(Cc3ccc(N)cc3)CC2)n1.
What is the InChIKey of 2-[4-[(4-aminophenyl)methyl]piperazin-1-yl]-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one?
The InChIKey is ASVYYRNXVWEXEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5OS/c1-14(2)26-13-17-11-18(25)22-19(21-17)24-9-7-23(8-10-24)12-15-3-5-16(20)6-4-15/h3-6,11,14H,7-10,12-13,20H2,1-2H3,(H,21,22,25).
What are the key properties of 2-[4-[(4-aminophenyl)methyl]piperazin-1-yl]-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one?
2-[4-[(4-aminophenyl)methyl]piperazin-1-yl]-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one has a molecular weight of 373.53 g/mol, XLogP of 2.32, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-aminophenyl)methyl]piperazin-1-yl]-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136925283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).