methyl (3R,4S)-3-[[1,4-diethyl-2-(4-methoxy-2-methylphenyl)-6-oxopyrimidin-5-yl]amino]-4-ethoxypyrrolidine-1-carboxylate

C24H34N4O5 — CID 91474549

IUPACmethyl (3R,4S)-3-[[1,4-diethyl-2-(4-methoxy-2-methylphenyl)-6-oxopyrimidin-5-yl]amino]-4-ethoxypyrrolidine-1-carboxylate
SMILESCCO[C@H]1CN(C(=O)OC)C[C@H]1Nc1c(CC)nc(-c2ccc(OC)cc2C)n(CC)c1=O
InChIInChI=1S/C24H34N4O5/c1-7-18-21(25-19-13-27(24(30)32-6)14-20(19)33-9-3)23(29)28(8-2)22(26-18)17-11-10-16(31-5)12-15(17)4/h10-12,19-20,25H,7-9,13-14H2,1-6H3/t19-,20+/m1/s1
InChIKeyPVHIROIQVJOYPY-UXHICEINSA-N
MW458.56 g/mol
LogP3.08
Rot. Bonds8

About methyl (3R,4S)-3-[[1,4-diethyl-2-(4-methoxy-2-methylphenyl)-6-oxopyrimidin-5-yl]amino]-4-ethoxypyrrolidine-1-carboxylate

methyl (3R,4S)-3-[[1,4-diethyl-2-(4-methoxy-2-methylphenyl)-6-oxopyrimidin-5-yl]amino]-4-ethoxypyrrolidine-1-carboxylate (PubChem CID 91474549) has the molecular formula C24H34N4O5 and a molecular weight of 458.56 g/mol. Its IUPAC name is methyl (3R,4S)-3-[[1,4-diethyl-2-(4-methoxy-2-methylphenyl)-6-oxopyrimidin-5-yl]amino]-4-ethoxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Namemethyl (3R,4S)-3-[[1,4-diethyl-2-(4-methoxy-2-methylphenyl)-6-oxopyrimidin-5-yl]amino]-4-ethoxypyrrolidine-1-carboxylate
PubChem CID91474549
Molecular FormulaC24H34N4O5
Molecular Weight458.56 g/mol
Exact Mass458.25
IUPAC Namemethyl (3R,4S)-3-[[1,4-diethyl-2-(4-methoxy-2-methylphenyl)-6-oxopyrimidin-5-yl]amino]-4-ethoxypyrrolidine-1-carboxylate
SMILESCCO[C@H]1CN(C(=O)OC)C[C@H]1Nc1c(CC)nc(-c2ccc(OC)cc2C)n(CC)c1=O
InChIInChI=1S/C24H34N4O5/c1-7-18-21(25-19-13-27(24(30)32-6)14-20(19)33-9-3)23(29)28(8-2)22(26-18)17-11-10-16(31-5)12-15(17)4/h10-12,19-20,25H,7-9,13-14H2,1-6H3/t19-,20+/m1/s1
InChIKeyPVHIROIQVJOYPY-UXHICEINSA-N
XLogP3.08
TPSA94.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl (3R,4S)-3-[[1,4-diethyl-2-(4-methoxy-2-methylphenyl)-6-oxopyrimidin-5-yl]amino]-4-ethoxypyrrolidine-1-carboxylate?
The IUPAC name of methyl (3R,4S)-3-[[1,4-diethyl-2-(4-methoxy-2-methylphenyl)-6-oxopyrimidin-5-yl]amino]-4-ethoxypyrrolidine-1-carboxylate (CID 91474549) is methyl (3R,4S)-3-[[1,4-diethyl-2-(4-methoxy-2-methylphenyl)-6-oxopyrimidin-5-yl]amino]-4-ethoxypyrrolidine-1-carboxylate.
What is the SMILES notation for methyl (3R,4S)-3-[[1,4-diethyl-2-(4-methoxy-2-methylphenyl)-6-oxopyrimidin-5-yl]amino]-4-ethoxypyrrolidine-1-carboxylate?
The canonical SMILES for methyl (3R,4S)-3-[[1,4-diethyl-2-(4-methoxy-2-methylphenyl)-6-oxopyrimidin-5-yl]amino]-4-ethoxypyrrolidine-1-carboxylate is CCO[C@H]1CN(C(=O)OC)C[C@H]1Nc1c(CC)nc(-c2ccc(OC)cc2C)n(CC)c1=O.
What is the InChIKey of methyl (3R,4S)-3-[[1,4-diethyl-2-(4-methoxy-2-methylphenyl)-6-oxopyrimidin-5-yl]amino]-4-ethoxypyrrolidine-1-carboxylate?
The InChIKey is PVHIROIQVJOYPY-UXHICEINSA-N. The full InChI is InChI=1S/C24H34N4O5/c1-7-18-21(25-19-13-27(24(30)32-6)14-20(19)33-9-3)23(29)28(8-2)22(26-18)17-11-10-16(31-5)12-15(17)4/h10-12,19-20,25H,7-9,13-14H2,1-6H3/t19-,20+/m1/s1.
What are the key properties of methyl (3R,4S)-3-[[1,4-diethyl-2-(4-methoxy-2-methylphenyl)-6-oxopyrimidin-5-yl]amino]-4-ethoxypyrrolidine-1-carboxylate?
methyl (3R,4S)-3-[[1,4-diethyl-2-(4-methoxy-2-methylphenyl)-6-oxopyrimidin-5-yl]amino]-4-ethoxypyrrolidine-1-carboxylate has a molecular weight of 458.56 g/mol, XLogP of 3.08, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4S)-3-[[1,4-diethyl-2-(4-methoxy-2-methylphenyl)-6-oxopyrimidin-5-yl]amino]-4-ethoxypyrrolidine-1-carboxylate is sourced from PubChem (CID 91474549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).