(4R)-4-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-N-[6-ethynyl-3-hydroxy-2,2,3-trimethyl-5-[(Z)-prop-1-enyl]-4H-pyran-4-yl]-3,4-dihydro-2H-chromene-6-carboxamide

C31H40N4O5 — CID 170379563

About (4R)-4-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-N-[6-ethynyl-3-hydroxy-2,2,3-trimethyl-5-[(Z)-prop-1-enyl]-4H-pyran-4-yl]-3,4-dihydro-2H-chromene-6-carboxamide

(4R)-4-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-N-[6-ethynyl-3-hydroxy-2,2,3-trimethyl-5-[(Z)-prop-1-enyl]-4H-pyran-4-yl]-3,4-dihydro-2H-chromene-6-carboxamide (PubChem CID 170379563) has the molecular formula C31H40N4O5 and a molecular weight of 548.68 g/mol. Its IUPAC name is (4R)-4-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-N-[6-ethynyl-3-hydroxy-2,2,3-trimethyl-5-[(Z)-prop-1-enyl]-4H-pyran-4-yl]-3,4-dihydro-2H-chromene-6-carboxamide.

Molecular Properties

• Compound Name: (4R)-4-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-N-[6-ethynyl-3-hydroxy-2,2,3-trimethyl-5-[(Z)-prop-1-enyl]-4H-pyran-4-yl]-3,4-dihydro-2H-chromene-6-carboxamide
• PubChem CID: 170379563
• Molecular Formula: C31H40N4O5
• Molecular Weight: 548.68 g/mol
• Exact Mass: 548.30
• IUPAC Name: (4R)-4-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-N-[6-ethynyl-3-hydroxy-2,2,3-trimethyl-5-[(Z)-prop-1-enyl]-4H-pyran-4-yl]-3,4-dihydro-2H-chromene-6-carboxamide
• SMILES: C#CC1=C(/C=C\C)C(NC(=O)c2ccc3c(c2)[C@H](N2C(=O)CC(CC)(CC)N=C2N)CCO3)C(C)(O)C(C)(C)O1
• InChI: InChI=1S/C31H40N4O5/c1-8-12-20-23(9-2)40-29(5,6)30(7,38)26(20)33-27(37)19-13-14-24-21(17-19)22(15-16-39-24)35-25(36)18-31(10-3,11-4)34-28(35)32/h2,8,12-14,17,22,26,38H,10-11,15-16,18H2,1,3-7H3,(H2,32,34)(H,33,37)/b12-8-/t22-,26?,30?/m1/s1
• InChIKey: YSINDFNUYIIWHO-WMVMBWLASA-N
• XLogP: 3.74
• TPSA: 126.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.68
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-N-[6-ethynyl-3-hydroxy-2,2,3-trimethyl-5-[(Z)-prop-1-enyl]-4H-pyran-4-yl]-3,4-dihydro-2H-chromene-6-carboxamide?

The IUPAC name of (4R)-4-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-N-[6-ethynyl-3-hydroxy-2,2,3-trimethyl-5-[(Z)-prop-1-enyl]-4H-pyran-4-yl]-3,4-dihydro-2H-chromene-6-carboxamide (CID 170379563) is (4R)-4-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-N-[6-ethynyl-3-hydroxy-2,2,3-trimethyl-5-[(Z)-prop-1-enyl]-4H-pyran-4-yl]-3,4-dihydro-2H-chromene-6-carboxamide.

What is the SMILES notation for (4R)-4-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-N-[6-ethynyl-3-hydroxy-2,2,3-trimethyl-5-[(Z)-prop-1-enyl]-4H-pyran-4-yl]-3,4-dihydro-2H-chromene-6-carboxamide?

The canonical SMILES for (4R)-4-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-N-[6-ethynyl-3-hydroxy-2,2,3-trimethyl-5-[(Z)-prop-1-enyl]-4H-pyran-4-yl]-3,4-dihydro-2H-chromene-6-carboxamide is C#CC1=C(/C=C\C)C(NC(=O)c2ccc3c(c2)[C@H](N2C(=O)CC(CC)(CC)N=C2N)CCO3)C(C)(O)C(C)(C)O1.

What is the InChIKey of (4R)-4-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-N-[6-ethynyl-3-hydroxy-2,2,3-trimethyl-5-[(Z)-prop-1-enyl]-4H-pyran-4-yl]-3,4-dihydro-2H-chromene-6-carboxamide?

The InChIKey is YSINDFNUYIIWHO-WMVMBWLASA-N. The full InChI is InChI=1S/C31H40N4O5/c1-8-12-20-23(9-2)40-29(5,6)30(7,38)26(20)33-27(37)19-13-14-24-21(17-19)22(15-16-39-24)35-25(36)18-31(10-3,11-4)34-28(35)32/h2,8,12-14,17,22,26,38H,10-11,15-16,18H2,1,3-7H3,(H2,32,34)(H,33,37)/b12-8-/t22-,26?,30?/m1/s1.

What are the key properties of (4R)-4-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-N-[6-ethynyl-3-hydroxy-2,2,3-trimethyl-5-[(Z)-prop-1-enyl]-4H-pyran-4-yl]-3,4-dihydro-2H-chromene-6-carboxamide?

(4R)-4-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-N-[6-ethynyl-3-hydroxy-2,2,3-trimethyl-5-[(Z)-prop-1-enyl]-4H-pyran-4-yl]-3,4-dihydro-2H-chromene-6-carboxamide has a molecular weight of 548.68 g/mol, XLogP of 3.74, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-N-[6-ethynyl-3-hydroxy-2,2,3-trimethyl-5-[(Z)-prop-1-enyl]-4H-pyran-4-yl]-3,4-dihydro-2H-chromene-6-carboxamide is sourced from PubChem (CID 170379563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).