6-amino-1-benzyl-5-[(3-methylsulfanylcyclopentyl)amino]pyrimidine-2,4-dione

C17H22N4O2S — CID 113244152

IUPAC6-amino-1-benzyl-5-[(3-methylsulfanylcyclopentyl)amino]pyrimidine-2,4-dione
SMILESCSC1CCC(Nc2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)C1
InChIInChI=1S/C17H22N4O2S/c1-24-13-8-7-12(9-13)19-14-15(18)21(17(23)20-16(14)22)10-11-5-3-2-4-6-11/h2-6,12-13,19H,7-10,18H2,1H3,(H,20,22,23)
InChIKeyCDQGDXUMWZKTPR-UHFFFAOYSA-N
MW346.46 g/mol
LogP1.86
Rot. Bonds5

About 6-amino-1-benzyl-5-[(3-methylsulfanylcyclopentyl)amino]pyrimidine-2,4-dione

6-amino-1-benzyl-5-[(3-methylsulfanylcyclopentyl)amino]pyrimidine-2,4-dione (PubChem CID 113244152) has the molecular formula C17H22N4O2S and a molecular weight of 346.46 g/mol. Its IUPAC name is 6-amino-1-benzyl-5-[(3-methylsulfanylcyclopentyl)amino]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-amino-1-benzyl-5-[(3-methylsulfanylcyclopentyl)amino]pyrimidine-2,4-dione
PubChem CID113244152
Molecular FormulaC17H22N4O2S
Molecular Weight346.46 g/mol
Exact Mass346.15
IUPAC Name6-amino-1-benzyl-5-[(3-methylsulfanylcyclopentyl)amino]pyrimidine-2,4-dione
SMILESCSC1CCC(Nc2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)C1
InChIInChI=1S/C17H22N4O2S/c1-24-13-8-7-12(9-13)19-14-15(18)21(17(23)20-16(14)22)10-11-5-3-2-4-6-11/h2-6,12-13,19H,7-10,18H2,1H3,(H,20,22,23)
InChIKeyCDQGDXUMWZKTPR-UHFFFAOYSA-N
XLogP1.86
TPSA92.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

6-amino-1-benzyl-5-(methylamino)pyrimidine-2,4-dione
CID 726225
6-amino-1-benzyl-5-(benzylamino)pyrimidine-2,4-dione
CID 2344558
6-amino-1-benzyl-5-[(2-methyloxolan-3-yl)methylamino]pyrimidine-2,4-dione
CID 114106337
6-amino-1-benzyl-5-(butylamino)pyrimidine-2,4-dione
CID 3828480
6-amino-1-benzyl-5-(2-chloroprop-2-enylamino)pyrimidine-2,4-dione
CID 115637277
6-amino-5-[(3-methylcyclopentyl)amino]-1-(2-methylpropyl)pyrimidine-2,4-dione
CID 114547851
6-amino-1-benzyl-5-(4-methylsulfinylbutan-2-ylamino)pyrimidine-2,4-dione
CID 113254298
6-amino-1-benzyl-5-(2-chloroacetyl)pyrimidine-2,4-dione
CID 5100314
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-methylpropanamide
CID 52895782
6-amino-1-butyl-5-(thian-4-ylamino)pyrimidine-2,4-dione
CID 115599961
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-benzylcyclopropanecarboxamide
CID 26069674
6-amino-1-benzyl-5-(4-methylpiperazin-4-ium-1-yl)pyrimidine-2,4-dione
CID 2426288

Frequently Asked Questions

What is the IUPAC name of 6-amino-1-benzyl-5-[(3-methylsulfanylcyclopentyl)amino]pyrimidine-2,4-dione?
The IUPAC name of 6-amino-1-benzyl-5-[(3-methylsulfanylcyclopentyl)amino]pyrimidine-2,4-dione (CID 113244152) is 6-amino-1-benzyl-5-[(3-methylsulfanylcyclopentyl)amino]pyrimidine-2,4-dione.
What is the SMILES notation for 6-amino-1-benzyl-5-[(3-methylsulfanylcyclopentyl)amino]pyrimidine-2,4-dione?
The canonical SMILES for 6-amino-1-benzyl-5-[(3-methylsulfanylcyclopentyl)amino]pyrimidine-2,4-dione is CSC1CCC(Nc2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)C1.
What is the InChIKey of 6-amino-1-benzyl-5-[(3-methylsulfanylcyclopentyl)amino]pyrimidine-2,4-dione?
The InChIKey is CDQGDXUMWZKTPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2S/c1-24-13-8-7-12(9-13)19-14-15(18)21(17(23)20-16(14)22)10-11-5-3-2-4-6-11/h2-6,12-13,19H,7-10,18H2,1H3,(H,20,22,23).
What are the key properties of 6-amino-1-benzyl-5-[(3-methylsulfanylcyclopentyl)amino]pyrimidine-2,4-dione?
6-amino-1-benzyl-5-[(3-methylsulfanylcyclopentyl)amino]pyrimidine-2,4-dione has a molecular weight of 346.46 g/mol, XLogP of 1.86, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1-benzyl-5-[(3-methylsulfanylcyclopentyl)amino]pyrimidine-2,4-dione is sourced from PubChem (CID 113244152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).