N-[4-amino-6-oxo-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-1H-pyrimidin-5-yl]-4-ethoxybenzamide

C18H23N5O4S — CID 135700970

About N-[4-amino-6-oxo-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-1H-pyrimidin-5-yl]-4-ethoxybenzamide

N-[4-amino-6-oxo-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-1H-pyrimidin-5-yl]-4-ethoxybenzamide (PubChem CID 135700970) has the molecular formula C18H23N5O4S and a molecular weight of 405.48 g/mol. Its IUPAC name is N-[4-amino-6-oxo-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-1H-pyrimidin-5-yl]-4-ethoxybenzamide.

Molecular Properties

• Compound Name: N-[4-amino-6-oxo-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-1H-pyrimidin-5-yl]-4-ethoxybenzamide
• PubChem CID: 135700970
• Molecular Formula: C18H23N5O4S
• Molecular Weight: 405.48 g/mol
• Exact Mass: 405.15
• IUPAC Name: N-[4-amino-6-oxo-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-1H-pyrimidin-5-yl]-4-ethoxybenzamide
• SMILES: CCOc1ccc(C(=O)Nc2c(N)nc(SCC(=O)NC(C)C)[nH]c2=O)cc1
• InChI: InChI=1S/C18H23N5O4S/c1-4-27-12-7-5-11(6-8-12)16(25)21-14-15(19)22-18(23-17(14)26)28-9-13(24)20-10(2)3/h5-8,10H,4,9H2,1-3H3,(H,20,24)(H,21,25)(H3,19,22,23,26)
• InChIKey: MPEXLERVRINJAV-UHFFFAOYSA-N
• XLogP: 1.62
• TPSA: 139.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.48
LogP ≤ 5	1.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[4-amino-6-oxo-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-1H-pyrimidin-5-yl]-4-ethoxybenzamide?

The IUPAC name of N-[4-amino-6-oxo-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-1H-pyrimidin-5-yl]-4-ethoxybenzamide (CID 135700970) is N-[4-amino-6-oxo-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-1H-pyrimidin-5-yl]-4-ethoxybenzamide.

What is the SMILES notation for N-[4-amino-6-oxo-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-1H-pyrimidin-5-yl]-4-ethoxybenzamide?

The canonical SMILES for N-[4-amino-6-oxo-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-1H-pyrimidin-5-yl]-4-ethoxybenzamide is CCOc1ccc(C(=O)Nc2c(N)nc(SCC(=O)NC(C)C)[nH]c2=O)cc1.

What is the InChIKey of N-[4-amino-6-oxo-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-1H-pyrimidin-5-yl]-4-ethoxybenzamide?

The InChIKey is MPEXLERVRINJAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O4S/c1-4-27-12-7-5-11(6-8-12)16(25)21-14-15(19)22-18(23-17(14)26)28-9-13(24)20-10(2)3/h5-8,10H,4,9H2,1-3H3,(H,20,24)(H,21,25)(H3,19,22,23,26).

What are the key properties of N-[4-amino-6-oxo-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-1H-pyrimidin-5-yl]-4-ethoxybenzamide?

N-[4-amino-6-oxo-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-1H-pyrimidin-5-yl]-4-ethoxybenzamide has a molecular weight of 405.48 g/mol, XLogP of 1.62, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-amino-6-oxo-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-1H-pyrimidin-5-yl]-4-ethoxybenzamide is sourced from PubChem (CID 135700970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).