[(2S,4S)-4-[4-(dimethylaminomethylideneamino)-2-oxopyrimidin-1-yl]-1,3-dioxolan-2-yl]methyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate

C24H31N5O7 — CID 59035796

About [(2S,4S)-4-[4-(dimethylaminomethylideneamino)-2-oxopyrimidin-1-yl]-1,3-dioxolan-2-yl]methyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate

[(2S,4S)-4-[4-(dimethylaminomethylideneamino)-2-oxopyrimidin-1-yl]-1,3-dioxolan-2-yl]methyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate (PubChem CID 59035796) has the molecular formula C24H31N5O7 and a molecular weight of 501.54 g/mol. Its IUPAC name is [(2S,4S)-4-[4-(dimethylaminomethylideneamino)-2-oxopyrimidin-1-yl]-1,3-dioxolan-2-yl]methyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate.

Molecular Properties

• Compound Name: [(2S,4S)-4-[4-(dimethylaminomethylideneamino)-2-oxopyrimidin-1-yl]-1,3-dioxolan-2-yl]methyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
• PubChem CID: 59035796
• Molecular Formula: C24H31N5O7
• Molecular Weight: 501.54 g/mol
• Exact Mass: 501.22
• IUPAC Name: [(2S,4S)-4-[4-(dimethylaminomethylideneamino)-2-oxopyrimidin-1-yl]-1,3-dioxolan-2-yl]methyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
• SMILES: CC(C)C(NC(=O)OCc1ccccc1)C(=O)OC[C@H]1OC[C@@H](n2ccc(/N=C/N(C)C)nc2=O)O1
• InChI: InChI=1S/C24H31N5O7/c1-16(2)21(27-24(32)35-12-17-8-6-5-7-9-17)22(30)34-14-20-33-13-19(36-20)29-11-10-18(26-23(29)31)25-15-28(3)4/h5-11,15-16,19-21H,12-14H2,1-4H3,(H,27,32)/b25-15+/t19-,20-,21?/m0/s1
• InChIKey: UJMXZOHGBKYEJW-RSOYGDGZSA-N
• XLogP: 1.83
• TPSA: 133.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.54
LogP ≤ 5	1.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-4-[4-(dimethylaminomethylideneamino)-2-oxopyrimidin-1-yl]-1,3-dioxolan-2-yl]methyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate?

The IUPAC name of [(2S,4S)-4-[4-(dimethylaminomethylideneamino)-2-oxopyrimidin-1-yl]-1,3-dioxolan-2-yl]methyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate (CID 59035796) is [(2S,4S)-4-[4-(dimethylaminomethylideneamino)-2-oxopyrimidin-1-yl]-1,3-dioxolan-2-yl]methyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate.

What is the SMILES notation for [(2S,4S)-4-[4-(dimethylaminomethylideneamino)-2-oxopyrimidin-1-yl]-1,3-dioxolan-2-yl]methyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate?

The canonical SMILES for [(2S,4S)-4-[4-(dimethylaminomethylideneamino)-2-oxopyrimidin-1-yl]-1,3-dioxolan-2-yl]methyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate is CC(C)C(NC(=O)OCc1ccccc1)C(=O)OC[C@H]1OC[C@@H](n2ccc(/N=C/N(C)C)nc2=O)O1.

What is the InChIKey of [(2S,4S)-4-[4-(dimethylaminomethylideneamino)-2-oxopyrimidin-1-yl]-1,3-dioxolan-2-yl]methyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate?

The InChIKey is UJMXZOHGBKYEJW-RSOYGDGZSA-N. The full InChI is InChI=1S/C24H31N5O7/c1-16(2)21(27-24(32)35-12-17-8-6-5-7-9-17)22(30)34-14-20-33-13-19(36-20)29-11-10-18(26-23(29)31)25-15-28(3)4/h5-11,15-16,19-21H,12-14H2,1-4H3,(H,27,32)/b25-15+/t19-,20-,21?/m0/s1.

What are the key properties of [(2S,4S)-4-[4-(dimethylaminomethylideneamino)-2-oxopyrimidin-1-yl]-1,3-dioxolan-2-yl]methyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate?

[(2S,4S)-4-[4-(dimethylaminomethylideneamino)-2-oxopyrimidin-1-yl]-1,3-dioxolan-2-yl]methyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate has a molecular weight of 501.54 g/mol, XLogP of 1.83, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,4S)-4-[4-(dimethylaminomethylideneamino)-2-oxopyrimidin-1-yl]-1,3-dioxolan-2-yl]methyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate is sourced from PubChem (CID 59035796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).