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

C21H31N4O5+ — CID 8891207

IUPAC6-amino-1-propyl-5-[(S)-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-/m0/s1
InChIKeyKJBHPNQANCKGPR-KRWDZBQOSA-O
MW419.50 g/mol
LogP0.32
Rot. Bonds8

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

6-amino-1-propyl-5-[(S)-pyrrolidin-1-ium-1-yl-(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-dione (PubChem CID 8891207) has the molecular formula C21H31N4O5+ and a molecular weight of 419.50 g/mol. Its IUPAC name is 6-amino-1-propyl-5-[(S)-pyrrolidin-1-ium-1-yl-(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-amino-1-propyl-5-[(S)-pyrrolidin-1-ium-1-yl-(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-dione
PubChem CID8891207
Molecular FormulaC21H31N4O5+
Molecular Weight419.50 g/mol
Exact Mass419.23
IUPAC Name6-amino-1-propyl-5-[(S)-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-/m0/s1
InChIKeyKJBHPNQANCKGPR-KRWDZBQOSA-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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Related Compounds

3,4,5-trimethoxy-N-[3-(2-oxo-1-pyrrolidinyl)propyl]benzamide
CID 2225103
4-Methylbenzyl 6-methyl-2-oxo-4-(3,4,5-trimethoxyphenyl)-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 2855414
Tetrahydro-2-furanylmethyl 6-methyl-2-oxo-4-(3,4,5-trimethoxyphenyl)-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate
CID 2855603
N-(1-benzylpiperidin-4-yl)-2-(3,4,5-trimethoxyphenyl)acetamide
CID 10739649
N-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-3-oxopropyl]-3,5-dimethoxybenzamide
CID 12004971
2-(2,5-dioxo-4,4-diphenylimidazolidin-1-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide
CID 27926089
5-acetyl-6-methyl-4-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrimidin-2(1H)-one
CID 2909177
4-(3,4,5-Trimethoxyphenyl)-1,3,4,7-tetrahydrofuro[3,4-d]pyrimidine-2,5-dione
CID 3230418
N-[3-(isopropylamino)-3-oxopropyl]-3,4,5-trimethoxybenzamide
CID 3593901
Urea, 1-ethyl-3-(3,4,5-trimethoxybenzoyl)-
CID 201431
Urea, 1-butyl-3-(3,4,5-trimethoxybenzoyl)-
CID 201888
(6S)-2-keto-4-methyl-6-phenyl-3-[2-(3,4,5-trimethoxyphenyl)ethyl]-1,6-dihydropyrimidine-5-carboxylic acid methyl ester
CID 16759642

Frequently Asked Questions

What is the IUPAC name of 6-amino-1-propyl-5-[(S)-pyrrolidin-1-ium-1-yl-(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-dione?
The IUPAC name of 6-amino-1-propyl-5-[(S)-pyrrolidin-1-ium-1-yl-(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-dione (CID 8891207) is 6-amino-1-propyl-5-[(S)-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-[(S)-pyrrolidin-1-ium-1-yl-(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-dione?
The canonical SMILES for 6-amino-1-propyl-5-[(S)-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-[(S)-pyrrolidin-1-ium-1-yl-(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-dione?
The InChIKey is KJBHPNQANCKGPR-KRWDZBQOSA-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-/m0/s1.
What are the key properties of 6-amino-1-propyl-5-[(S)-pyrrolidin-1-ium-1-yl-(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-dione?
6-amino-1-propyl-5-[(S)-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-[(S)-pyrrolidin-1-ium-1-yl-(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-dione is sourced from PubChem (CID 8891207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).