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6-amino-1-propyl-5-[(R)-pyrrolidin-1-ium-1-yl-(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-dione

C21H31N4O5+ — CID 8891205

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC6-amino-1-propyl-5-[(R)-pyrrolidin-1-ium-1-yl-(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-dione
SMILESCCCn1c(N)c([C@@H](c2cc(OC)c(OC)c(OC)c2)[NH+]2CCCC2)c(=O)[nH]c1=O
InChIInChI=1S/C21H30N4O5/c1-5-8-25-19(22)16(20(26)23-21(25)27)17(24-9-6-7-10-24)13-11-14(28-2)18(30-4)15(12-13)29-3/h11-12,17H,5-10,22H2,1-4H3,(H,23,26,27)/p+1/t17-/m1/s1
InChIKeyKJBHPNQANCKGPR-QGZVFWFLSA-O
MW419.50 g/mol
LogP0.32
Rot. Bonds8

About 6-amino-1-propyl-5-[(R)-pyrrolidin-1-ium-1-yl-(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-dione

6-amino-1-propyl-5-[(R)-pyrrolidin-1-ium-1-yl-(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-dione (PubChem CID 8891205) has the molecular formula C21H31N4O5+ and a molecular weight of 419.50 g/mol. Its IUPAC name is 6-amino-1-propyl-5-[(R)-pyrrolidin-1-ium-1-yl-(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-amino-1-propyl-5-[(R)-pyrrolidin-1-ium-1-yl-(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-dione
PubChem CID8891205
Molecular FormulaC21H31N4O5+
Molecular Weight419.50 g/mol
Exact Mass419.23
IUPAC Name6-amino-1-propyl-5-[(R)-pyrrolidin-1-ium-1-yl-(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-dione
SMILESCCCn1c(N)c([C@@H](c2cc(OC)c(OC)c(OC)c2)[NH+]2CCCC2)c(=O)[nH]c1=O
InChIInChI=1S/C21H30N4O5/c1-5-8-25-19(22)16(20(26)23-21(25)27)17(24-9-6-7-10-24)13-11-14(28-2)18(30-4)15(12-13)29-3/h11-12,17H,5-10,22H2,1-4H3,(H,23,26,27)/p+1/t17-/m1/s1
InChIKeyKJBHPNQANCKGPR-QGZVFWFLSA-O
XLogP0.32
TPSA113.01 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 50.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-amino-1-propyl-5-[(R)-pyrrolidin-1-ium-1-yl-(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-dione?
The IUPAC name of 6-amino-1-propyl-5-[(R)-pyrrolidin-1-ium-1-yl-(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-dione (CID 8891205) is 6-amino-1-propyl-5-[(R)-pyrrolidin-1-ium-1-yl-(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-dione.
What is the SMILES notation for 6-amino-1-propyl-5-[(R)-pyrrolidin-1-ium-1-yl-(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-dione?
The canonical SMILES for 6-amino-1-propyl-5-[(R)-pyrrolidin-1-ium-1-yl-(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-dione is CCCn1c(N)c([C@@H](c2cc(OC)c(OC)c(OC)c2)[NH+]2CCCC2)c(=O)[nH]c1=O.
What is the InChIKey of 6-amino-1-propyl-5-[(R)-pyrrolidin-1-ium-1-yl-(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-dione?
The InChIKey is KJBHPNQANCKGPR-QGZVFWFLSA-O. The full InChI is InChI=1S/C21H30N4O5/c1-5-8-25-19(22)16(20(26)23-21(25)27)17(24-9-6-7-10-24)13-11-14(28-2)18(30-4)15(12-13)29-3/h11-12,17H,5-10,22H2,1-4H3,(H,23,26,27)/p+1/t17-/m1/s1.
What are the key properties of 6-amino-1-propyl-5-[(R)-pyrrolidin-1-ium-1-yl-(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-dione?
6-amino-1-propyl-5-[(R)-pyrrolidin-1-ium-1-yl-(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-dione has a molecular weight of 419.50 g/mol, XLogP of 0.32, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1-propyl-5-[(R)-pyrrolidin-1-ium-1-yl-(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-dione is sourced from PubChem (CID 8891205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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