methyl 4-[(S)-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(4-phenylpiperazin-1-yl)methyl]benzoate

C27H33N5O4 — CID 33049292

IUPACmethyl 4-[(S)-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(4-phenylpiperazin-1-yl)methyl]benzoate
SMILESCOC(=O)c1ccc([C@@H](c2c(N)n(CC(C)C)c(=O)[nH]c2=O)N2CCN(c3ccccc3)CC2)cc1
InChIInChI=1S/C27H33N5O4/c1-18(2)17-32-24(28)22(25(33)29-27(32)35)23(19-9-11-20(12-10-19)26(34)36-3)31-15-13-30(14-16-31)21-7-5-4-6-8-21/h4-12,18,23H,13-17,28H2,1-3H3,(H,29,33,35)/t23-/m0/s1
InChIKeyROEMIQNOLRKYIG-QHCPKHFHSA-N
MW491.59 g/mol
LogP2.47
Rot. Bonds7

About methyl 4-[(S)-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(4-phenylpiperazin-1-yl)methyl]benzoate

methyl 4-[(S)-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(4-phenylpiperazin-1-yl)methyl]benzoate (PubChem CID 33049292) has the molecular formula C27H33N5O4 and a molecular weight of 491.59 g/mol. Its IUPAC name is methyl 4-[(S)-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(4-phenylpiperazin-1-yl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(S)-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(4-phenylpiperazin-1-yl)methyl]benzoate
PubChem CID33049292
Molecular FormulaC27H33N5O4
Molecular Weight491.59 g/mol
Exact Mass491.25
IUPAC Namemethyl 4-[(S)-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(4-phenylpiperazin-1-yl)methyl]benzoate
SMILESCOC(=O)c1ccc([C@@H](c2c(N)n(CC(C)C)c(=O)[nH]c2=O)N2CCN(c3ccccc3)CC2)cc1
InChIInChI=1S/C27H33N5O4/c1-18(2)17-32-24(28)22(25(33)29-27(32)35)23(19-9-11-20(12-10-19)26(34)36-3)31-15-13-30(14-16-31)21-7-5-4-6-8-21/h4-12,18,23H,13-17,28H2,1-3H3,(H,29,33,35)/t23-/m0/s1
InChIKeyROEMIQNOLRKYIG-QHCPKHFHSA-N
XLogP2.47
TPSA113.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.59
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(S)-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(4-phenylpiperazin-1-yl)methyl]benzoate?
The IUPAC name of methyl 4-[(S)-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(4-phenylpiperazin-1-yl)methyl]benzoate (CID 33049292) is methyl 4-[(S)-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(4-phenylpiperazin-1-yl)methyl]benzoate.
What is the SMILES notation for methyl 4-[(S)-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(4-phenylpiperazin-1-yl)methyl]benzoate?
The canonical SMILES for methyl 4-[(S)-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(4-phenylpiperazin-1-yl)methyl]benzoate is COC(=O)c1ccc([C@@H](c2c(N)n(CC(C)C)c(=O)[nH]c2=O)N2CCN(c3ccccc3)CC2)cc1.
What is the InChIKey of methyl 4-[(S)-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(4-phenylpiperazin-1-yl)methyl]benzoate?
The InChIKey is ROEMIQNOLRKYIG-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H33N5O4/c1-18(2)17-32-24(28)22(25(33)29-27(32)35)23(19-9-11-20(12-10-19)26(34)36-3)31-15-13-30(14-16-31)21-7-5-4-6-8-21/h4-12,18,23H,13-17,28H2,1-3H3,(H,29,33,35)/t23-/m0/s1.
What are the key properties of methyl 4-[(S)-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(4-phenylpiperazin-1-yl)methyl]benzoate?
methyl 4-[(S)-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(4-phenylpiperazin-1-yl)methyl]benzoate has a molecular weight of 491.59 g/mol, XLogP of 2.47, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(S)-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(4-phenylpiperazin-1-yl)methyl]benzoate is sourced from PubChem (CID 33049292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).