6-amino-1-(2-methylpropyl)-5-[2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylacetyl]pyrimidine-2,4-dione

C21H25N5O4S — CID 42456538

IUPAC6-amino-1-(2-methylpropyl)-5-[2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylacetyl]pyrimidine-2,4-dione
SMILESCC(C)Cn1c(N)c(C(=O)CSc2nc3ccccc3c(=O)n2C(C)C)c(=O)[nH]c1=O
InChIInChI=1S/C21H25N5O4S/c1-11(2)9-25-17(22)16(18(28)24-20(25)30)15(27)10-31-21-23-14-8-6-5-7-13(14)19(29)26(21)12(3)4/h5-8,11-12H,9-10,22H2,1-4H3,(H,24,28,30)
InChIKeySNSIMRFLGDHUOB-UHFFFAOYSA-N
MW443.53 g/mol
LogP2.04
Rot. Bonds7

About 6-amino-1-(2-methylpropyl)-5-[2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylacetyl]pyrimidine-2,4-dione

6-amino-1-(2-methylpropyl)-5-[2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylacetyl]pyrimidine-2,4-dione (PubChem CID 42456538) has the molecular formula C21H25N5O4S and a molecular weight of 443.53 g/mol. Its IUPAC name is 6-amino-1-(2-methylpropyl)-5-[2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylacetyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-amino-1-(2-methylpropyl)-5-[2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylacetyl]pyrimidine-2,4-dione
PubChem CID42456538
Molecular FormulaC21H25N5O4S
Molecular Weight443.53 g/mol
Exact Mass443.16
IUPAC Name6-amino-1-(2-methylpropyl)-5-[2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylacetyl]pyrimidine-2,4-dione
SMILESCC(C)Cn1c(N)c(C(=O)CSc2nc3ccccc3c(=O)n2C(C)C)c(=O)[nH]c1=O
InChIInChI=1S/C21H25N5O4S/c1-11(2)9-25-17(22)16(18(28)24-20(25)30)15(27)10-31-21-23-14-8-6-5-7-13(14)19(29)26(21)12(3)4/h5-8,11-12H,9-10,22H2,1-4H3,(H,24,28,30)
InChIKeySNSIMRFLGDHUOB-UHFFFAOYSA-N
XLogP2.04
TPSA132.84 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 6-amino-1-(2-methylpropyl)-5-[2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylacetyl]pyrimidine-2,4-dione with MolForge

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Launch Full Analysis

Related Compounds

6-amino-3-methyl-5-[2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetyl]-1-(2-methylpropyl)pyrimidine-2,4-dione
CID 4304150
6-amino-5-(2-imidazo[1,5-a]pyridin-3-ylsulfanylacetyl)-1-(2-methylpropyl)pyrimidine-2,4-dione
CID 36609416
6-amino-1-cyclopropyl-5-[2-[3-[(2R)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanylacetyl]pyrimidine-2,4-dione
CID 40814465
6-amino-3-methyl-1-(2-methylpropyl)-5-[2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetyl]pyrimidine-2,4-dione
CID 16535636
6-amino-5-[2-[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanylacetyl]-1-(2-methylpropyl)pyrimidine-2,4-dione
CID 36634549
6-amino-5-[2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-1-(2-methylpropyl)pyrimidine-2,4-dione
CID 42370683
6-amino-5-[2-(5-chloro-1-propylbenzimidazol-2-yl)sulfanylacetyl]-1-(2-methylpropyl)pyrimidine-2,4-dione
CID 24571463
6-amino-1-(2-methylpropyl)-5-[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]pyrimidine-2,4-dione
CID 24569772
6-amino-5-[2-(2,4-dimethylphenyl)sulfanylacetyl]-1-(2-methylpropyl)pyrimidine-2,4-dione
CID 42150829
2-phenacylsulfanyl-3-[(1R)-1-phenylethyl]quinazolin-4-one
CID 7500866
N-[4-[2-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-oxoethyl]sulfanylphenyl]acetamide
CID 42154347
6-amino-5-[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]acetyl]-1-(2-methylpropyl)pyrimidine-2,4-dione
CID 24569299

Frequently Asked Questions

What is the IUPAC name of 6-amino-1-(2-methylpropyl)-5-[2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylacetyl]pyrimidine-2,4-dione?
The IUPAC name of 6-amino-1-(2-methylpropyl)-5-[2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylacetyl]pyrimidine-2,4-dione (CID 42456538) is 6-amino-1-(2-methylpropyl)-5-[2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylacetyl]pyrimidine-2,4-dione.
What is the SMILES notation for 6-amino-1-(2-methylpropyl)-5-[2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylacetyl]pyrimidine-2,4-dione?
The canonical SMILES for 6-amino-1-(2-methylpropyl)-5-[2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylacetyl]pyrimidine-2,4-dione is CC(C)Cn1c(N)c(C(=O)CSc2nc3ccccc3c(=O)n2C(C)C)c(=O)[nH]c1=O.
What is the InChIKey of 6-amino-1-(2-methylpropyl)-5-[2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylacetyl]pyrimidine-2,4-dione?
The InChIKey is SNSIMRFLGDHUOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O4S/c1-11(2)9-25-17(22)16(18(28)24-20(25)30)15(27)10-31-21-23-14-8-6-5-7-13(14)19(29)26(21)12(3)4/h5-8,11-12H,9-10,22H2,1-4H3,(H,24,28,30).
What are the key properties of 6-amino-1-(2-methylpropyl)-5-[2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylacetyl]pyrimidine-2,4-dione?
6-amino-1-(2-methylpropyl)-5-[2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylacetyl]pyrimidine-2,4-dione has a molecular weight of 443.53 g/mol, XLogP of 2.04, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1-(2-methylpropyl)-5-[2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylacetyl]pyrimidine-2,4-dione is sourced from PubChem (CID 42456538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).