6-amino-5-[2-[2-[amino(hydroxy)methyl]piperidin-1-yl]acetyl]-1,3-bis[(4-methylphenyl)methyl]pyrimidine-2,4-dione

C28H35N5O4 — CID 170196961

IUPAC6-amino-5-[2-[2-[amino(hydroxy)methyl]piperidin-1-yl]acetyl]-1,3-bis[(4-methylphenyl)methyl]pyrimidine-2,4-dione
SMILESCc1ccc(Cn2c(N)c(C(=O)CN3CCCCC3C(N)O)c(=O)n(Cc3ccc(C)cc3)c2=O)cc1
InChIInChI=1S/C28H35N5O4/c1-18-6-10-20(11-7-18)15-32-25(29)24(23(34)17-31-14-4-3-5-22(31)26(30)35)27(36)33(28(32)37)16-21-12-8-19(2)9-13-21/h6-13,22,26,35H,3-5,14-17,29-30H2,1-2H3
InChIKeyLEPOGDOPOBCLOB-UHFFFAOYSA-N
MW505.62 g/mol
LogP1.62
Rot. Bonds8

About 6-amino-5-[2-[2-[amino(hydroxy)methyl]piperidin-1-yl]acetyl]-1,3-bis[(4-methylphenyl)methyl]pyrimidine-2,4-dione

6-amino-5-[2-[2-[amino(hydroxy)methyl]piperidin-1-yl]acetyl]-1,3-bis[(4-methylphenyl)methyl]pyrimidine-2,4-dione (PubChem CID 170196961) has the molecular formula C28H35N5O4 and a molecular weight of 505.62 g/mol. Its IUPAC name is 6-amino-5-[2-[2-[amino(hydroxy)methyl]piperidin-1-yl]acetyl]-1,3-bis[(4-methylphenyl)methyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-amino-5-[2-[2-[amino(hydroxy)methyl]piperidin-1-yl]acetyl]-1,3-bis[(4-methylphenyl)methyl]pyrimidine-2,4-dione
PubChem CID170196961
Molecular FormulaC28H35N5O4
Molecular Weight505.62 g/mol
Exact Mass505.27
IUPAC Name6-amino-5-[2-[2-[amino(hydroxy)methyl]piperidin-1-yl]acetyl]-1,3-bis[(4-methylphenyl)methyl]pyrimidine-2,4-dione
SMILESCc1ccc(Cn2c(N)c(C(=O)CN3CCCCC3C(N)O)c(=O)n(Cc3ccc(C)cc3)c2=O)cc1
InChIInChI=1S/C28H35N5O4/c1-18-6-10-20(11-7-18)15-32-25(29)24(23(34)17-31-14-4-3-5-22(31)26(30)35)27(36)33(28(32)37)16-21-12-8-19(2)9-13-21/h6-13,22,26,35H,3-5,14-17,29-30H2,1-2H3
InChIKeyLEPOGDOPOBCLOB-UHFFFAOYSA-N
XLogP1.62
TPSA136.58 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.62
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

6-amino-1-benzyl-3-ethyl-5-[2-[(2R)-2-methylpiperidin-1-yl]acetyl]pyrimidine-2,4-dione
CID 2105210
6-amino-5-[2-(2-cyclobutylpiperidin-1-yl)acetyl]-3-ethyl-1-[(4-fluorophenyl)methyl]pyrimidine-2,4-dione
CID 169167939
6-amino-5-[2-[(2R)-2-(4,4-difluoropiperidine-1-carbonyl)piperidin-1-yl]acetyl]-3-ethyl-1-[(4-fluorophenyl)methyl]pyrimidine-2,4-dione
CID 169167799
(2R)-1-[2-[4-amino-1-ethyl-3-[(3-fluorophenyl)methyl]-2,6-dioxopyrimidin-5-yl]-2-oxoethyl]piperidine-2-carboxamide
CID 169167858
6-amino-1-benzyl-3-ethyl-5-[2-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]acetyl]pyrimidine-2,4-dione
CID 26006311
2-amino-3-[1-[(4-methylphenyl)methyl]piperidin-2-yl]propanoic acid
CID 83982331
6-amino-5-[2-[2-(aminomethyl)piperidin-1-yl]acetyl]-1-(cyclohexylmethyl)-3-ethylpyrimidine-2,4-dione
CID 170195761
6-amino-1-benzyl-5-[2-(4-benzylpiperazin-1-yl)acetyl]-3-ethylpyrimidine-2,4-dione
CID 2091532
[2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]-cyclooctylazanium
CID 9265608
1-[1-[(4-methylphenyl)methyl]piperidin-2-yl]propan-2-amine
CID 83982346
4-[[2-(1-hydroxyethyl)piperidin-1-yl]methyl]benzamide
CID 111106900
(1R)-1-[(2S)-1-[(4-aminophenyl)methyl]pyrrolidin-2-yl]ethanol
CID 129390025

Frequently Asked Questions

What is the IUPAC name of 6-amino-5-[2-[2-[amino(hydroxy)methyl]piperidin-1-yl]acetyl]-1,3-bis[(4-methylphenyl)methyl]pyrimidine-2,4-dione?
The IUPAC name of 6-amino-5-[2-[2-[amino(hydroxy)methyl]piperidin-1-yl]acetyl]-1,3-bis[(4-methylphenyl)methyl]pyrimidine-2,4-dione (CID 170196961) is 6-amino-5-[2-[2-[amino(hydroxy)methyl]piperidin-1-yl]acetyl]-1,3-bis[(4-methylphenyl)methyl]pyrimidine-2,4-dione.
What is the SMILES notation for 6-amino-5-[2-[2-[amino(hydroxy)methyl]piperidin-1-yl]acetyl]-1,3-bis[(4-methylphenyl)methyl]pyrimidine-2,4-dione?
The canonical SMILES for 6-amino-5-[2-[2-[amino(hydroxy)methyl]piperidin-1-yl]acetyl]-1,3-bis[(4-methylphenyl)methyl]pyrimidine-2,4-dione is Cc1ccc(Cn2c(N)c(C(=O)CN3CCCCC3C(N)O)c(=O)n(Cc3ccc(C)cc3)c2=O)cc1.
What is the InChIKey of 6-amino-5-[2-[2-[amino(hydroxy)methyl]piperidin-1-yl]acetyl]-1,3-bis[(4-methylphenyl)methyl]pyrimidine-2,4-dione?
The InChIKey is LEPOGDOPOBCLOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O4/c1-18-6-10-20(11-7-18)15-32-25(29)24(23(34)17-31-14-4-3-5-22(31)26(30)35)27(36)33(28(32)37)16-21-12-8-19(2)9-13-21/h6-13,22,26,35H,3-5,14-17,29-30H2,1-2H3.
What are the key properties of 6-amino-5-[2-[2-[amino(hydroxy)methyl]piperidin-1-yl]acetyl]-1,3-bis[(4-methylphenyl)methyl]pyrimidine-2,4-dione?
6-amino-5-[2-[2-[amino(hydroxy)methyl]piperidin-1-yl]acetyl]-1,3-bis[(4-methylphenyl)methyl]pyrimidine-2,4-dione has a molecular weight of 505.62 g/mol, XLogP of 1.62, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-[2-[2-[amino(hydroxy)methyl]piperidin-1-yl]acetyl]-1,3-bis[(4-methylphenyl)methyl]pyrimidine-2,4-dione is sourced from PubChem (CID 170196961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).