2-[(6-amino-2-methylsulfanyl-5-nitropyrimidin-4-yl)-[[4-[4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenoxy]phenyl]methyl]amino]acetic acid

C27H32N6O7S — CID 175277951

IUPAC2-[(6-amino-2-methylsulfanyl-5-nitropyrimidin-4-yl)-[[4-[4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenoxy]phenyl]methyl]amino]acetic acid
SMILESCSc1nc(N)c([N+](=O)[O-])c(N(CC(=O)O)Cc2ccc(Oc3ccc(CN(C)C(=O)OC(C)(C)C)cc3)cc2)n1
InChIInChI=1S/C27H32N6O7S/c1-27(2,3)40-26(36)31(4)14-17-6-10-19(11-7-17)39-20-12-8-18(9-13-20)15-32(16-21(34)35)24-22(33(37)38)23(28)29-25(30-24)41-5/h6-13H,14-16H2,1-5H3,(H,34,35)(H2,28,29,30)
InChIKeyWKMTWDIYUMMKDY-UHFFFAOYSA-N
MW584.66 g/mol
LogP4.94
Rot. Bonds11

About 2-[(6-amino-2-methylsulfanyl-5-nitropyrimidin-4-yl)-[[4-[4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenoxy]phenyl]methyl]amino]acetic acid

2-[(6-amino-2-methylsulfanyl-5-nitropyrimidin-4-yl)-[[4-[4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenoxy]phenyl]methyl]amino]acetic acid (PubChem CID 175277951) has the molecular formula C27H32N6O7S and a molecular weight of 584.66 g/mol. Its IUPAC name is 2-[(6-amino-2-methylsulfanyl-5-nitropyrimidin-4-yl)-[[4-[4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenoxy]phenyl]methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[(6-amino-2-methylsulfanyl-5-nitropyrimidin-4-yl)-[[4-[4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenoxy]phenyl]methyl]amino]acetic acid
PubChem CID175277951
Molecular FormulaC27H32N6O7S
Molecular Weight584.66 g/mol
Exact Mass584.21
IUPAC Name2-[(6-amino-2-methylsulfanyl-5-nitropyrimidin-4-yl)-[[4-[4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenoxy]phenyl]methyl]amino]acetic acid
SMILESCSc1nc(N)c([N+](=O)[O-])c(N(CC(=O)O)Cc2ccc(Oc3ccc(CN(C)C(=O)OC(C)(C)C)cc3)cc2)n1
InChIInChI=1S/C27H32N6O7S/c1-27(2,3)40-26(36)31(4)14-17-6-10-19(11-7-17)39-20-12-8-18(9-13-20)15-32(16-21(34)35)24-22(33(37)38)23(28)29-25(30-24)41-5/h6-13H,14-16H2,1-5H3,(H,34,35)(H2,28,29,30)
InChIKeyWKMTWDIYUMMKDY-UHFFFAOYSA-N
XLogP4.94
TPSA174.25 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.66
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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-[(6-amino-2-methylsulfanyl-5-nitropyrimidin-4-yl)-[[4-[4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenoxy]phenyl]methyl]amino]acetic acid?
The IUPAC name of 2-[(6-amino-2-methylsulfanyl-5-nitropyrimidin-4-yl)-[[4-[4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenoxy]phenyl]methyl]amino]acetic acid (CID 175277951) is 2-[(6-amino-2-methylsulfanyl-5-nitropyrimidin-4-yl)-[[4-[4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenoxy]phenyl]methyl]amino]acetic acid.
What is the SMILES notation for 2-[(6-amino-2-methylsulfanyl-5-nitropyrimidin-4-yl)-[[4-[4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenoxy]phenyl]methyl]amino]acetic acid?
The canonical SMILES for 2-[(6-amino-2-methylsulfanyl-5-nitropyrimidin-4-yl)-[[4-[4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenoxy]phenyl]methyl]amino]acetic acid is CSc1nc(N)c([N+](=O)[O-])c(N(CC(=O)O)Cc2ccc(Oc3ccc(CN(C)C(=O)OC(C)(C)C)cc3)cc2)n1.
What is the InChIKey of 2-[(6-amino-2-methylsulfanyl-5-nitropyrimidin-4-yl)-[[4-[4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenoxy]phenyl]methyl]amino]acetic acid?
The InChIKey is WKMTWDIYUMMKDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O7S/c1-27(2,3)40-26(36)31(4)14-17-6-10-19(11-7-17)39-20-12-8-18(9-13-20)15-32(16-21(34)35)24-22(33(37)38)23(28)29-25(30-24)41-5/h6-13H,14-16H2,1-5H3,(H,34,35)(H2,28,29,30).
What are the key properties of 2-[(6-amino-2-methylsulfanyl-5-nitropyrimidin-4-yl)-[[4-[4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenoxy]phenyl]methyl]amino]acetic acid?
2-[(6-amino-2-methylsulfanyl-5-nitropyrimidin-4-yl)-[[4-[4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenoxy]phenyl]methyl]amino]acetic acid has a molecular weight of 584.66 g/mol, XLogP of 4.94, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-amino-2-methylsulfanyl-5-nitropyrimidin-4-yl)-[[4-[4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenoxy]phenyl]methyl]amino]acetic acid is sourced from PubChem (CID 175277951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).