2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-(pyrimidin-5-ylmethyl)pyrimidin-1-yl]-N-[2-[hexyl(methyl)amino]-2-oxoethyl]-N-methylacetamide

C28H35FN6O3S — CID 59900400

IUPAC2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-(pyrimidin-5-ylmethyl)pyrimidin-1-yl]-N-[2-[hexyl(methyl)amino]-2-oxoethyl]-N-methylacetamide
SMILESCCCCCCN(C)C(=O)CN(C)C(=O)Cn1cc(Cc2cncnc2)c(=O)nc1SCc1ccc(F)cc1
InChIInChI=1S/C28H35FN6O3S/c1-4-5-6-7-12-33(2)25(36)17-34(3)26(37)18-35-16-23(13-22-14-30-20-31-15-22)27(38)32-28(35)39-19-21-8-10-24(29)11-9-21/h8-11,14-16,20H,4-7,12-13,17-19H2,1-3H3
InChIKeyGNVDGYVHVRXUTA-UHFFFAOYSA-N
MW554.69 g/mol
LogP3.55
Rot. Bonds14

About 2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-(pyrimidin-5-ylmethyl)pyrimidin-1-yl]-N-[2-[hexyl(methyl)amino]-2-oxoethyl]-N-methylacetamide

2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-(pyrimidin-5-ylmethyl)pyrimidin-1-yl]-N-[2-[hexyl(methyl)amino]-2-oxoethyl]-N-methylacetamide (PubChem CID 59900400) has the molecular formula C28H35FN6O3S and a molecular weight of 554.69 g/mol. Its IUPAC name is 2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-(pyrimidin-5-ylmethyl)pyrimidin-1-yl]-N-[2-[hexyl(methyl)amino]-2-oxoethyl]-N-methylacetamide.

Molecular Properties

Compound Name2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-(pyrimidin-5-ylmethyl)pyrimidin-1-yl]-N-[2-[hexyl(methyl)amino]-2-oxoethyl]-N-methylacetamide
PubChem CID59900400
Molecular FormulaC28H35FN6O3S
Molecular Weight554.69 g/mol
Exact Mass554.25
IUPAC Name2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-(pyrimidin-5-ylmethyl)pyrimidin-1-yl]-N-[2-[hexyl(methyl)amino]-2-oxoethyl]-N-methylacetamide
SMILESCCCCCCN(C)C(=O)CN(C)C(=O)Cn1cc(Cc2cncnc2)c(=O)nc1SCc1ccc(F)cc1
InChIInChI=1S/C28H35FN6O3S/c1-4-5-6-7-12-33(2)25(36)17-34(3)26(37)18-35-16-23(13-22-14-30-20-31-15-22)27(38)32-28(35)39-19-21-8-10-24(29)11-9-21/h8-11,14-16,20H,4-7,12-13,17-19H2,1-3H3
InChIKeyGNVDGYVHVRXUTA-UHFFFAOYSA-N
XLogP3.55
TPSA101.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.69
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-(pyrimidin-5-ylmethyl)pyrimidin-1-yl]-N-[2-[hexyl(methyl)amino]-2-oxoethyl]-N-methylacetamide?
The IUPAC name of 2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-(pyrimidin-5-ylmethyl)pyrimidin-1-yl]-N-[2-[hexyl(methyl)amino]-2-oxoethyl]-N-methylacetamide (CID 59900400) is 2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-(pyrimidin-5-ylmethyl)pyrimidin-1-yl]-N-[2-[hexyl(methyl)amino]-2-oxoethyl]-N-methylacetamide.
What is the SMILES notation for 2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-(pyrimidin-5-ylmethyl)pyrimidin-1-yl]-N-[2-[hexyl(methyl)amino]-2-oxoethyl]-N-methylacetamide?
The canonical SMILES for 2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-(pyrimidin-5-ylmethyl)pyrimidin-1-yl]-N-[2-[hexyl(methyl)amino]-2-oxoethyl]-N-methylacetamide is CCCCCCN(C)C(=O)CN(C)C(=O)Cn1cc(Cc2cncnc2)c(=O)nc1SCc1ccc(F)cc1.
What is the InChIKey of 2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-(pyrimidin-5-ylmethyl)pyrimidin-1-yl]-N-[2-[hexyl(methyl)amino]-2-oxoethyl]-N-methylacetamide?
The InChIKey is GNVDGYVHVRXUTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35FN6O3S/c1-4-5-6-7-12-33(2)25(36)17-34(3)26(37)18-35-16-23(13-22-14-30-20-31-15-22)27(38)32-28(35)39-19-21-8-10-24(29)11-9-21/h8-11,14-16,20H,4-7,12-13,17-19H2,1-3H3.
What are the key properties of 2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-(pyrimidin-5-ylmethyl)pyrimidin-1-yl]-N-[2-[hexyl(methyl)amino]-2-oxoethyl]-N-methylacetamide?
2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-(pyrimidin-5-ylmethyl)pyrimidin-1-yl]-N-[2-[hexyl(methyl)amino]-2-oxoethyl]-N-methylacetamide has a molecular weight of 554.69 g/mol, XLogP of 3.55, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-(pyrimidin-5-ylmethyl)pyrimidin-1-yl]-N-[2-[hexyl(methyl)amino]-2-oxoethyl]-N-methylacetamide is sourced from PubChem (CID 59900400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).