6-amino-1-cyclopropyl-5-[2-[3-[(2R)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanylacetyl]pyrimidine-2,4-dione

C21H23N5O5S — CID 40814465

About 6-amino-1-cyclopropyl-5-[2-[3-[(2R)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanylacetyl]pyrimidine-2,4-dione

6-amino-1-cyclopropyl-5-[2-[3-[(2R)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanylacetyl]pyrimidine-2,4-dione (PubChem CID 40814465) has the molecular formula C21H23N5O5S and a molecular weight of 457.51 g/mol. Its IUPAC name is 6-amino-1-cyclopropyl-5-[2-[3-[(2R)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanylacetyl]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 6-amino-1-cyclopropyl-5-[2-[3-[(2R)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanylacetyl]pyrimidine-2,4-dione
• PubChem CID: 40814465
• Molecular Formula: C21H23N5O5S
• Molecular Weight: 457.51 g/mol
• Exact Mass: 457.14
• IUPAC Name: 6-amino-1-cyclopropyl-5-[2-[3-[(2R)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanylacetyl]pyrimidine-2,4-dione
• SMILES: COC[C@@H](C)n1c(SCC(=O)c2c(N)n(C3CC3)c(=O)[nH]c2=O)nc2ccccc2c1=O
• InChI: InChI=1S/C21H23N5O5S/c1-11(9-31-2)25-19(29)13-5-3-4-6-14(13)23-21(25)32-10-15(27)16-17(22)26(12-7-8-12)20(30)24-18(16)28/h3-6,11-12H,7-10,22H2,1-2H3,(H,24,28,30)/t11-/m1/s1
• InChIKey: MCLYUKFBRBBBLV-LLVKDONJSA-N
• XLogP: 1.35
• TPSA: 142.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.51
LogP ≤ 5	1.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 6-amino-1-cyclopropyl-5-[2-[3-[(2R)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanylacetyl]pyrimidine-2,4-dione?

The IUPAC name of 6-amino-1-cyclopropyl-5-[2-[3-[(2R)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanylacetyl]pyrimidine-2,4-dione (CID 40814465) is 6-amino-1-cyclopropyl-5-[2-[3-[(2R)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanylacetyl]pyrimidine-2,4-dione.

What is the SMILES notation for 6-amino-1-cyclopropyl-5-[2-[3-[(2R)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanylacetyl]pyrimidine-2,4-dione?

The canonical SMILES for 6-amino-1-cyclopropyl-5-[2-[3-[(2R)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanylacetyl]pyrimidine-2,4-dione is COC[C@@H](C)n1c(SCC(=O)c2c(N)n(C3CC3)c(=O)[nH]c2=O)nc2ccccc2c1=O.

What is the InChIKey of 6-amino-1-cyclopropyl-5-[2-[3-[(2R)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanylacetyl]pyrimidine-2,4-dione?

The InChIKey is MCLYUKFBRBBBLV-LLVKDONJSA-N. The full InChI is InChI=1S/C21H23N5O5S/c1-11(9-31-2)25-19(29)13-5-3-4-6-14(13)23-21(25)32-10-15(27)16-17(22)26(12-7-8-12)20(30)24-18(16)28/h3-6,11-12H,7-10,22H2,1-2H3,(H,24,28,30)/t11-/m1/s1.

What are the key properties of 6-amino-1-cyclopropyl-5-[2-[3-[(2R)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanylacetyl]pyrimidine-2,4-dione?

6-amino-1-cyclopropyl-5-[2-[3-[(2R)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanylacetyl]pyrimidine-2,4-dione has a molecular weight of 457.51 g/mol, XLogP of 1.35, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-1-cyclopropyl-5-[2-[3-[(2R)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanylacetyl]pyrimidine-2,4-dione is sourced from PubChem (CID 40814465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).