N-[4-amino-2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]furan-2-carboxamide

C18H15N5O6S — CID 135446521

About N-[4-amino-2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]furan-2-carboxamide

N-[4-amino-2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]furan-2-carboxamide (PubChem CID 135446521) has the molecular formula C18H15N5O6S and a molecular weight of 429.41 g/mol. Its IUPAC name is N-[4-amino-2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-amino-2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]furan-2-carboxamide
• PubChem CID: 135446521
• Molecular Formula: C18H15N5O6S
• Molecular Weight: 429.41 g/mol
• Exact Mass: 429.07
• IUPAC Name: N-[4-amino-2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]furan-2-carboxamide
• SMILES: Nc1nc(SCC(=O)Nc2ccc3c(c2)OCO3)[nH]c(=O)c1NC(=O)c1ccco1
• InChI: InChI=1S/C18H15N5O6S/c19-15-14(21-16(25)11-2-1-5-27-11)17(26)23-18(22-15)30-7-13(24)20-9-3-4-10-12(6-9)29-8-28-10/h1-6H,7-8H2,(H,20,24)(H,21,25)(H3,19,22,23,26)
• InChIKey: JBCNLEXXJZZZRE-UHFFFAOYSA-N
• XLogP: 1.66
• TPSA: 161.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.41
LogP ≤ 5	1.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[4-amino-2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]furan-2-carboxamide?

The IUPAC name of N-[4-amino-2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]furan-2-carboxamide (CID 135446521) is N-[4-amino-2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]furan-2-carboxamide.

What is the SMILES notation for N-[4-amino-2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]furan-2-carboxamide?

The canonical SMILES for N-[4-amino-2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]furan-2-carboxamide is Nc1nc(SCC(=O)Nc2ccc3c(c2)OCO3)[nH]c(=O)c1NC(=O)c1ccco1.

What is the InChIKey of N-[4-amino-2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]furan-2-carboxamide?

The InChIKey is JBCNLEXXJZZZRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5O6S/c19-15-14(21-16(25)11-2-1-5-27-11)17(26)23-18(22-15)30-7-13(24)20-9-3-4-10-12(6-9)29-8-28-10/h1-6H,7-8H2,(H,20,24)(H,21,25)(H3,19,22,23,26).

What are the key properties of N-[4-amino-2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]furan-2-carboxamide?

N-[4-amino-2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]furan-2-carboxamide has a molecular weight of 429.41 g/mol, XLogP of 1.66, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-amino-2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]furan-2-carboxamide is sourced from PubChem (CID 135446521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).