N'-[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoyl]-3-chlorobenzohydrazide

C14H14ClN5O3S — CID 135718615

IUPACN'-[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoyl]-3-chlorobenzohydrazide
SMILESCC(Sc1nc(N)cc(=O)[nH]1)C(=O)NNC(=O)c1cccc(Cl)c1
InChIInChI=1S/C14H14ClN5O3S/c1-7(24-14-17-10(16)6-11(21)18-14)12(22)19-20-13(23)8-3-2-4-9(15)5-8/h2-7H,1H3,(H,19,22)(H,20,23)(H3,16,17,18,21)
InChIKeyNBMFLMXKMZPDGT-UHFFFAOYSA-N
MW367.82 g/mol
LogP0.95
Rot. Bonds4

About N'-[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoyl]-3-chlorobenzohydrazide

N'-[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoyl]-3-chlorobenzohydrazide (PubChem CID 135718615) has the molecular formula C14H14ClN5O3S and a molecular weight of 367.82 g/mol. Its IUPAC name is N'-[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoyl]-3-chlorobenzohydrazide.

Molecular Properties

Compound NameN'-[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoyl]-3-chlorobenzohydrazide
PubChem CID135718615
Molecular FormulaC14H14ClN5O3S
Molecular Weight367.82 g/mol
Exact Mass367.05
IUPAC NameN'-[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoyl]-3-chlorobenzohydrazide
SMILESCC(Sc1nc(N)cc(=O)[nH]1)C(=O)NNC(=O)c1cccc(Cl)c1
InChIInChI=1S/C14H14ClN5O3S/c1-7(24-14-17-10(16)6-11(21)18-14)12(22)19-20-13(23)8-3-2-4-9(15)5-8/h2-7H,1H3,(H,19,22)(H,20,23)(H3,16,17,18,21)
InChIKeyNBMFLMXKMZPDGT-UHFFFAOYSA-N
XLogP0.95
TPSA129.97 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.82
LogP ≤ 50.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-amino-2-[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl]sulfanyl-1H-pyrimidin-6-one
CID 135788231
(2R)-N-(3-chlorophenyl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 135853449
(2S)-2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-chloro-4-methylphenyl)propanamide
CID 135552350
(2R)-2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-chloro-4-methylphenyl)propanamide
CID 135552349
2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-methylphenyl)propanamide
CID 135420393
3-chloro-N'-[(2R)-2-chloropropanoyl]benzohydrazide
CID 25323385
(2R)-2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-methoxyphenyl)propanamide
CID 135811683
(2S)-2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2-phenylphenyl)propanamide
CID 135599225
(2R)-2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-phenoxyphenyl)propanamide
CID 135552316
(2S)-2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]propanamide
CID 135552329
2-[1-(3-chlorophenyl)-1-oxopropan-2-yl]sulfanyl-1H-pyrimidin-6-one
CID 43218561
N'-[(2R)-2-(1H-benzimidazol-2-ylsulfanyl)propanoyl]benzohydrazide
CID 40520069

Frequently Asked Questions

What is the IUPAC name of N'-[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoyl]-3-chlorobenzohydrazide?
The IUPAC name of N'-[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoyl]-3-chlorobenzohydrazide (CID 135718615) is N'-[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoyl]-3-chlorobenzohydrazide.
What is the SMILES notation for N'-[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoyl]-3-chlorobenzohydrazide?
The canonical SMILES for N'-[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoyl]-3-chlorobenzohydrazide is CC(Sc1nc(N)cc(=O)[nH]1)C(=O)NNC(=O)c1cccc(Cl)c1.
What is the InChIKey of N'-[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoyl]-3-chlorobenzohydrazide?
The InChIKey is NBMFLMXKMZPDGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN5O3S/c1-7(24-14-17-10(16)6-11(21)18-14)12(22)19-20-13(23)8-3-2-4-9(15)5-8/h2-7H,1H3,(H,19,22)(H,20,23)(H3,16,17,18,21).
What are the key properties of N'-[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoyl]-3-chlorobenzohydrazide?
N'-[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoyl]-3-chlorobenzohydrazide has a molecular weight of 367.82 g/mol, XLogP of 0.95, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoyl]-3-chlorobenzohydrazide is sourced from PubChem (CID 135718615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).