3-[1-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-3-morpholin-4-ylpropyl]-N-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]benzamide

C33H45N5O4 — CID 166705859

About 3-[1-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-3-morpholin-4-ylpropyl]-N-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]benzamide

3-[1-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-3-morpholin-4-ylpropyl]-N-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]benzamide (PubChem CID 166705859) has the molecular formula C33H45N5O4 and a molecular weight of 575.75 g/mol. Its IUPAC name is 3-[1-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-3-morpholin-4-ylpropyl]-N-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]benzamide.

Molecular Properties

• Compound Name: 3-[1-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-3-morpholin-4-ylpropyl]-N-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]benzamide
• PubChem CID: 166705859
• Molecular Formula: C33H45N5O4
• Molecular Weight: 575.75 g/mol
• Exact Mass: 575.35
• IUPAC Name: 3-[1-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-3-morpholin-4-ylpropyl]-N-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]benzamide
• SMILES: CCC1(CC)CC(=O)N(C(CCN2CCOCC2)c2cccc(C(=O)N[C@H]3CC(C)(C)Oc4ccccc43)c2)C(N)=N1
• InChI: InChI=1S/C33H45N5O4/c1-5-33(6-2)22-29(39)38(31(34)36-33)27(14-15-37-16-18-41-19-17-37)23-10-9-11-24(20-23)30(40)35-26-21-32(3,4)42-28-13-8-7-12-25(26)28/h7-13,20,26-27H,5-6,14-19,21-22H2,1-4H3,(H2,34,36)(H,35,40)/t26-,27?/m0/s1
• InChIKey: MAYSXZUBSJIGSL-QBHOUYDASA-N
• XLogP: 4.59
• TPSA: 109.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.75
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-3-morpholin-4-ylpropyl]-N-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]benzamide?

The IUPAC name of 3-[1-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-3-morpholin-4-ylpropyl]-N-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]benzamide (CID 166705859) is 3-[1-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-3-morpholin-4-ylpropyl]-N-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]benzamide.

What is the SMILES notation for 3-[1-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-3-morpholin-4-ylpropyl]-N-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]benzamide?

The canonical SMILES for 3-[1-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-3-morpholin-4-ylpropyl]-N-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]benzamide is CCC1(CC)CC(=O)N(C(CCN2CCOCC2)c2cccc(C(=O)N[C@H]3CC(C)(C)Oc4ccccc43)c2)C(N)=N1.

What is the InChIKey of 3-[1-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-3-morpholin-4-ylpropyl]-N-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]benzamide?

The InChIKey is MAYSXZUBSJIGSL-QBHOUYDASA-N. The full InChI is InChI=1S/C33H45N5O4/c1-5-33(6-2)22-29(39)38(31(34)36-33)27(14-15-37-16-18-41-19-17-37)23-10-9-11-24(20-23)30(40)35-26-21-32(3,4)42-28-13-8-7-12-25(26)28/h7-13,20,26-27H,5-6,14-19,21-22H2,1-4H3,(H2,34,36)(H,35,40)/t26-,27?/m0/s1.

What are the key properties of 3-[1-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-3-morpholin-4-ylpropyl]-N-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]benzamide?

3-[1-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-3-morpholin-4-ylpropyl]-N-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]benzamide has a molecular weight of 575.75 g/mol, XLogP of 4.59, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-3-morpholin-4-ylpropyl]-N-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]benzamide is sourced from PubChem (CID 166705859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).