N-[4-amino-2-(2-amino-2-oxoethyl)sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-bromobenzamide

C13H12BrN5O3S — CID 135700742

IUPACN-[4-amino-2-(2-amino-2-oxoethyl)sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-bromobenzamide
SMILESNC(=O)CSc1nc(N)c(NC(=O)c2ccc(Br)cc2)c(=O)[nH]1
InChIInChI=1S/C13H12BrN5O3S/c14-7-3-1-6(2-4-7)11(21)17-9-10(16)18-13(19-12(9)22)23-5-8(15)20/h1-4H,5H2,(H2,15,20)(H,17,21)(H3,16,18,19,22)
InChIKeyZSMZPCSCHALVQR-UHFFFAOYSA-N
MW398.24 g/mol
LogP0.94
Rot. Bonds5

About N-[4-amino-2-(2-amino-2-oxoethyl)sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-bromobenzamide

N-[4-amino-2-(2-amino-2-oxoethyl)sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-bromobenzamide (PubChem CID 135700742) has the molecular formula C13H12BrN5O3S and a molecular weight of 398.24 g/mol. Its IUPAC name is N-[4-amino-2-(2-amino-2-oxoethyl)sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-bromobenzamide.

Molecular Properties

Compound NameN-[4-amino-2-(2-amino-2-oxoethyl)sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-bromobenzamide
PubChem CID135700742
Molecular FormulaC13H12BrN5O3S
Molecular Weight398.24 g/mol
Exact Mass396.98
IUPAC NameN-[4-amino-2-(2-amino-2-oxoethyl)sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-bromobenzamide
SMILESNC(=O)CSc1nc(N)c(NC(=O)c2ccc(Br)cc2)c(=O)[nH]1
InChIInChI=1S/C13H12BrN5O3S/c14-7-3-1-6(2-4-7)11(21)17-9-10(16)18-13(19-12(9)22)23-5-8(15)20/h1-4H,5H2,(H2,15,20)(H,17,21)(H3,16,18,19,22)
InChIKeyZSMZPCSCHALVQR-UHFFFAOYSA-N
XLogP0.94
TPSA143.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.24
LogP ≤ 50.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze N-[4-amino-2-(2-amino-2-oxoethyl)sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-bromobenzamide with MolForge

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Related Compounds

N-[4-amino-2-(2-amino-2-oxoethyl)sulfanyl-6-oxo-1H-pyrimidin-5-yl]-5-bromofuran-2-carboxamide
CID 135701184
N-[4-amino-2-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-3,4-difluorobenzamide
CID 136507624
N-[4-amino-6-oxo-2-(2-oxopropylsulfanyl)-1H-pyrimidin-5-yl]-4-fluorobenzamide
CID 135700650
2-[(4-amino-5-benzamido-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate
CID 135714784
methyl 2-[[4-amino-5-[(4-methoxybenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetate
CID 135700789
N-[4-amino-2-(2-anilino-2-oxoethyl)sulfanyl-6-oxo-1H-pyrimidin-5-yl]benzamide
CID 135714738
N-[4-amino-2-[2-(diethylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-fluorobenzamide
CID 135714830
N-(4-amino-6-oxo-2-propylsulfanyl-1H-pyrimidin-5-yl)-4-fluorobenzamide
CID 135714808
ethyl 2-[(4-amino-5-benzamido-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate
CID 135714770
N-[4-amino-2-[2-(benzylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]benzamide
CID 135714745
N-[4-amino-2-[(4-bromophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-5-yl]-5-bromofuran-2-carboxamide
CID 136507718
N-[4-amino-2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-chlorobenzamide
CID 135705826

Frequently Asked Questions

What is the IUPAC name of N-[4-amino-2-(2-amino-2-oxoethyl)sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-bromobenzamide?
The IUPAC name of N-[4-amino-2-(2-amino-2-oxoethyl)sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-bromobenzamide (CID 135700742) is N-[4-amino-2-(2-amino-2-oxoethyl)sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-bromobenzamide.
What is the SMILES notation for N-[4-amino-2-(2-amino-2-oxoethyl)sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-bromobenzamide?
The canonical SMILES for N-[4-amino-2-(2-amino-2-oxoethyl)sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-bromobenzamide is NC(=O)CSc1nc(N)c(NC(=O)c2ccc(Br)cc2)c(=O)[nH]1.
What is the InChIKey of N-[4-amino-2-(2-amino-2-oxoethyl)sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-bromobenzamide?
The InChIKey is ZSMZPCSCHALVQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN5O3S/c14-7-3-1-6(2-4-7)11(21)17-9-10(16)18-13(19-12(9)22)23-5-8(15)20/h1-4H,5H2,(H2,15,20)(H,17,21)(H3,16,18,19,22).
What are the key properties of N-[4-amino-2-(2-amino-2-oxoethyl)sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-bromobenzamide?
N-[4-amino-2-(2-amino-2-oxoethyl)sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-bromobenzamide has a molecular weight of 398.24 g/mol, XLogP of 0.94, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-amino-2-(2-amino-2-oxoethyl)sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-bromobenzamide is sourced from PubChem (CID 135700742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).