N-(2-amino-5-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-N-[1-(1-butoxy-3-hydroxypropan-2-yl)oxypropyl]formamide

C16H28N4O5S — CID 143247465

IUPACN-(2-amino-5-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-N-[1-(1-butoxy-3-hydroxypropan-2-yl)oxypropyl]formamide
SMILESCCCCOCC(CO)OC(CC)N(C=O)c1nc(N)[nH]c(=O)c1SC
InChIInChI=1S/C16H28N4O5S/c1-4-6-7-24-9-11(8-21)25-12(5-2)20(10-22)14-13(26-3)15(23)19-16(17)18-14/h10-12,21H,4-9H2,1-3H3,(H3,17,18,19,23)
InChIKeyVTWMXYNAZODMMT-UHFFFAOYSA-N
MW388.49 g/mol
LogP0.97
Rot. Bonds13

About N-(2-amino-5-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-N-[1-(1-butoxy-3-hydroxypropan-2-yl)oxypropyl]formamide

N-(2-amino-5-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-N-[1-(1-butoxy-3-hydroxypropan-2-yl)oxypropyl]formamide (PubChem CID 143247465) has the molecular formula C16H28N4O5S and a molecular weight of 388.49 g/mol. Its IUPAC name is N-(2-amino-5-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-N-[1-(1-butoxy-3-hydroxypropan-2-yl)oxypropyl]formamide.

Molecular Properties

Compound NameN-(2-amino-5-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-N-[1-(1-butoxy-3-hydroxypropan-2-yl)oxypropyl]formamide
PubChem CID143247465
Molecular FormulaC16H28N4O5S
Molecular Weight388.49 g/mol
Exact Mass388.18
IUPAC NameN-(2-amino-5-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-N-[1-(1-butoxy-3-hydroxypropan-2-yl)oxypropyl]formamide
SMILESCCCCOCC(CO)OC(CC)N(C=O)c1nc(N)[nH]c(=O)c1SC
InChIInChI=1S/C16H28N4O5S/c1-4-6-7-24-9-11(8-21)25-12(5-2)20(10-22)14-13(26-3)15(23)19-16(17)18-14/h10-12,21H,4-9H2,1-3H3,(H3,17,18,19,23)
InChIKeyVTWMXYNAZODMMT-UHFFFAOYSA-N
XLogP0.97
TPSA130.77 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 50.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-amino-5-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-N-[1-(1-butoxy-3-hydroxypropan-2-yl)oxypropyl]formamide?
The IUPAC name of N-(2-amino-5-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-N-[1-(1-butoxy-3-hydroxypropan-2-yl)oxypropyl]formamide (CID 143247465) is N-(2-amino-5-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-N-[1-(1-butoxy-3-hydroxypropan-2-yl)oxypropyl]formamide.
What is the SMILES notation for N-(2-amino-5-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-N-[1-(1-butoxy-3-hydroxypropan-2-yl)oxypropyl]formamide?
The canonical SMILES for N-(2-amino-5-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-N-[1-(1-butoxy-3-hydroxypropan-2-yl)oxypropyl]formamide is CCCCOCC(CO)OC(CC)N(C=O)c1nc(N)[nH]c(=O)c1SC.
What is the InChIKey of N-(2-amino-5-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-N-[1-(1-butoxy-3-hydroxypropan-2-yl)oxypropyl]formamide?
The InChIKey is VTWMXYNAZODMMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O5S/c1-4-6-7-24-9-11(8-21)25-12(5-2)20(10-22)14-13(26-3)15(23)19-16(17)18-14/h10-12,21H,4-9H2,1-3H3,(H3,17,18,19,23).
What are the key properties of N-(2-amino-5-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-N-[1-(1-butoxy-3-hydroxypropan-2-yl)oxypropyl]formamide?
N-(2-amino-5-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-N-[1-(1-butoxy-3-hydroxypropan-2-yl)oxypropyl]formamide has a molecular weight of 388.49 g/mol, XLogP of 0.97, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-5-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-N-[1-(1-butoxy-3-hydroxypropan-2-yl)oxypropyl]formamide is sourced from PubChem (CID 143247465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).