N-[4-amino-2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]furan-2-carboxamide

C14H17N5O5S — CID 135705913

IUPACN-[4-amino-2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]furan-2-carboxamide
SMILESCOCCNC(=O)CSc1nc(N)c(NC(=O)c2ccco2)c(=O)[nH]1
InChIInChI=1S/C14H17N5O5S/c1-23-6-4-16-9(20)7-25-14-18-11(15)10(13(22)19-14)17-12(21)8-3-2-5-24-8/h2-3,5H,4,6-7H2,1H3,(H,16,20)(H,17,21)(H3,15,18,19,22)
InChIKeyOKSMZGJDPYLHOU-UHFFFAOYSA-N
MW367.39 g/mol
LogP0.05
Rot. Bonds8

About N-[4-amino-2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]furan-2-carboxamide

N-[4-amino-2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]furan-2-carboxamide (PubChem CID 135705913) has the molecular formula C14H17N5O5S and a molecular weight of 367.39 g/mol. Its IUPAC name is N-[4-amino-2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[4-amino-2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]furan-2-carboxamide
PubChem CID135705913
Molecular FormulaC14H17N5O5S
Molecular Weight367.39 g/mol
Exact Mass367.10
IUPAC NameN-[4-amino-2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]furan-2-carboxamide
SMILESCOCCNC(=O)CSc1nc(N)c(NC(=O)c2ccco2)c(=O)[nH]1
InChIInChI=1S/C14H17N5O5S/c1-23-6-4-16-9(20)7-25-14-18-11(15)10(13(22)19-14)17-12(21)8-3-2-5-24-8/h2-3,5H,4,6-7H2,1H3,(H,16,20)(H,17,21)(H3,15,18,19,22)
InChIKeyOKSMZGJDPYLHOU-UHFFFAOYSA-N
XLogP0.05
TPSA152.34 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.39
LogP ≤ 50.05
H-Bond Donors ≤ 54
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 N-[4-amino-2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]furan-2-carboxamide?
The IUPAC name of N-[4-amino-2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]furan-2-carboxamide (CID 135705913) is N-[4-amino-2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]furan-2-carboxamide.
What is the SMILES notation for N-[4-amino-2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]furan-2-carboxamide?
The canonical SMILES for N-[4-amino-2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]furan-2-carboxamide is COCCNC(=O)CSc1nc(N)c(NC(=O)c2ccco2)c(=O)[nH]1.
What is the InChIKey of N-[4-amino-2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]furan-2-carboxamide?
The InChIKey is OKSMZGJDPYLHOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O5S/c1-23-6-4-16-9(20)7-25-14-18-11(15)10(13(22)19-14)17-12(21)8-3-2-5-24-8/h2-3,5H,4,6-7H2,1H3,(H,16,20)(H,17,21)(H3,15,18,19,22).
What are the key properties of N-[4-amino-2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]furan-2-carboxamide?
N-[4-amino-2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]furan-2-carboxamide has a molecular weight of 367.39 g/mol, XLogP of 0.05, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-amino-2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]furan-2-carboxamide is sourced from PubChem (CID 135705913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).