ethyl 2-[[4-[[2-amino-4-[(3S)-1-hydroxyhexan-3-yl]imino-3,6-dimethyl-1,2-dihydropyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl-ethylamino]acetate

C27H45N5O4 — CID 137200779

About ethyl 2-[[4-[[2-amino-4-[(3S)-1-hydroxyhexan-3-yl]imino-3,6-dimethyl-1,2-dihydropyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl-ethylamino]acetate

ethyl 2-[[4-[[2-amino-4-[(3S)-1-hydroxyhexan-3-yl]imino-3,6-dimethyl-1,2-dihydropyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl-ethylamino]acetate (PubChem CID 137200779) has the molecular formula C27H45N5O4 and a molecular weight of 503.69 g/mol. Its IUPAC name is ethyl 2-[[4-[[2-amino-4-[(3S)-1-hydroxyhexan-3-yl]imino-3,6-dimethyl-1,2-dihydropyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl-ethylamino]acetate.

Molecular Properties

• Compound Name: ethyl 2-[[4-[[2-amino-4-[(3S)-1-hydroxyhexan-3-yl]imino-3,6-dimethyl-1,2-dihydropyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl-ethylamino]acetate
• PubChem CID: 137200779
• Molecular Formula: C27H45N5O4
• Molecular Weight: 503.69 g/mol
• Exact Mass: 503.35
• IUPAC Name: ethyl 2-[[4-[[2-amino-4-[(3S)-1-hydroxyhexan-3-yl]imino-3,6-dimethyl-1,2-dihydropyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl-ethylamino]acetate
• SMILES: CCC[C@@H](CCO)/N=C1/C(Cc2ccc(CN(CC)CC(=O)OCC)cc2OC)=C(C)NC(N)N1C
• InChI: InChI=1S/C27H45N5O4/c1-7-10-22(13-14-33)30-26-23(19(4)29-27(28)31(26)5)16-21-12-11-20(15-24(21)35-6)17-32(8-2)18-25(34)36-9-3/h11-12,15,22,27,29,33H,7-10,13-14,16-18,28H2,1-6H3/b30-26-/t22-,27?/m0/s1
• InChIKey: YTOJPDOEEIDBOK-JZSKHTMDSA-N
• XLogP: 2.62
• TPSA: 112.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.69
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-[[2-amino-4-[(3S)-1-hydroxyhexan-3-yl]imino-3,6-dimethyl-1,2-dihydropyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl-ethylamino]acetate?

The IUPAC name of ethyl 2-[[4-[[2-amino-4-[(3S)-1-hydroxyhexan-3-yl]imino-3,6-dimethyl-1,2-dihydropyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl-ethylamino]acetate (CID 137200779) is ethyl 2-[[4-[[2-amino-4-[(3S)-1-hydroxyhexan-3-yl]imino-3,6-dimethyl-1,2-dihydropyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl-ethylamino]acetate.

What is the SMILES notation for ethyl 2-[[4-[[2-amino-4-[(3S)-1-hydroxyhexan-3-yl]imino-3,6-dimethyl-1,2-dihydropyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl-ethylamino]acetate?

The canonical SMILES for ethyl 2-[[4-[[2-amino-4-[(3S)-1-hydroxyhexan-3-yl]imino-3,6-dimethyl-1,2-dihydropyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl-ethylamino]acetate is CCC[C@@H](CCO)/N=C1/C(Cc2ccc(CN(CC)CC(=O)OCC)cc2OC)=C(C)NC(N)N1C.

What is the InChIKey of ethyl 2-[[4-[[2-amino-4-[(3S)-1-hydroxyhexan-3-yl]imino-3,6-dimethyl-1,2-dihydropyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl-ethylamino]acetate?

The InChIKey is YTOJPDOEEIDBOK-JZSKHTMDSA-N. The full InChI is InChI=1S/C27H45N5O4/c1-7-10-22(13-14-33)30-26-23(19(4)29-27(28)31(26)5)16-21-12-11-20(15-24(21)35-6)17-32(8-2)18-25(34)36-9-3/h11-12,15,22,27,29,33H,7-10,13-14,16-18,28H2,1-6H3/b30-26-/t22-,27?/m0/s1.

What are the key properties of ethyl 2-[[4-[[2-amino-4-[(3S)-1-hydroxyhexan-3-yl]imino-3,6-dimethyl-1,2-dihydropyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl-ethylamino]acetate?

ethyl 2-[[4-[[2-amino-4-[(3S)-1-hydroxyhexan-3-yl]imino-3,6-dimethyl-1,2-dihydropyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl-ethylamino]acetate has a molecular weight of 503.69 g/mol, XLogP of 2.62, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[4-[[2-amino-4-[(3S)-1-hydroxyhexan-3-yl]imino-3,6-dimethyl-1,2-dihydropyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl-ethylamino]acetate is sourced from PubChem (CID 137200779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).