N'-[2-(7-tert-butyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetyl]-4-methylbenzohydrazide

C22H26N6O4S — CID 16544490

IUPACN'-[2-(7-tert-butyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetyl]-4-methylbenzohydrazide
SMILESCc1ccc(C(=O)NNC(=O)CSc2nc(C(C)(C)C)nc3c2c(=O)n(C)c(=O)n3C)cc1
InChIInChI=1S/C22H26N6O4S/c1-12-7-9-13(10-8-12)17(30)26-25-14(29)11-33-18-15-16(23-20(24-18)22(2,3)4)27(5)21(32)28(6)19(15)31/h7-10H,11H2,1-6H3,(H,25,29)(H,26,30)
InChIKeyPWAXDGOCDZBVEU-UHFFFAOYSA-N
MW470.56 g/mol
LogP1.19
Rot. Bonds4

About N'-[2-(7-tert-butyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetyl]-4-methylbenzohydrazide

N'-[2-(7-tert-butyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetyl]-4-methylbenzohydrazide (PubChem CID 16544490) has the molecular formula C22H26N6O4S and a molecular weight of 470.56 g/mol. Its IUPAC name is N'-[2-(7-tert-butyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetyl]-4-methylbenzohydrazide.

Molecular Properties

Compound NameN'-[2-(7-tert-butyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetyl]-4-methylbenzohydrazide
PubChem CID16544490
Molecular FormulaC22H26N6O4S
Molecular Weight470.56 g/mol
Exact Mass470.17
IUPAC NameN'-[2-(7-tert-butyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetyl]-4-methylbenzohydrazide
SMILESCc1ccc(C(=O)NNC(=O)CSc2nc(C(C)(C)C)nc3c2c(=O)n(C)c(=O)n3C)cc1
InChIInChI=1S/C22H26N6O4S/c1-12-7-9-13(10-8-12)17(30)26-25-14(29)11-33-18-15-16(23-20(24-18)22(2,3)4)27(5)21(32)28(6)19(15)31/h7-10H,11H2,1-6H3,(H,25,29)(H,26,30)
InChIKeyPWAXDGOCDZBVEU-UHFFFAOYSA-N
XLogP1.19
TPSA127.98 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.56
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-(7-tert-butyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(2-propan-2-ylphenyl)acetamide
CID 16544582
2-(7-tert-butyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-[2,6-di(propan-2-yl)phenyl]acetamide
CID 16544474
2-(7-tert-butyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-[4-(dimethylamino)phenyl]acetamide
CID 16544559
7-tert-butyl-5-ethylsulfanyl-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 24527264
2-(7-tert-butyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(3-propan-2-ylphenyl)acetamide
CID 24571260
7-tert-butyl-1,3-dimethyl-5-[2-(4-methylphenoxy)ethylsulfanyl]pyrimido[4,5-d]pyrimidine-2,4-dione
CID 16544439
7-tert-butyl-1,3-dimethyl-5-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 51142001
2-(7-tert-butyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(3,5-dimethoxyphenyl)acetamide
CID 16544616
7-tert-butyl-5-[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl]sulfanyl-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 31120781
2-(7-tert-butyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(4-fluoro-3-nitrophenyl)acetamide
CID 16959220
5-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-7-tert-butyl-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 16544477
2-(7-tert-butyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-[3-(2-oxopyrrolidin-1-yl)phenyl]acetamide
CID 16578803

Frequently Asked Questions

What is the IUPAC name of N'-[2-(7-tert-butyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetyl]-4-methylbenzohydrazide?
The IUPAC name of N'-[2-(7-tert-butyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetyl]-4-methylbenzohydrazide (CID 16544490) is N'-[2-(7-tert-butyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetyl]-4-methylbenzohydrazide.
What is the SMILES notation for N'-[2-(7-tert-butyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetyl]-4-methylbenzohydrazide?
The canonical SMILES for N'-[2-(7-tert-butyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetyl]-4-methylbenzohydrazide is Cc1ccc(C(=O)NNC(=O)CSc2nc(C(C)(C)C)nc3c2c(=O)n(C)c(=O)n3C)cc1.
What is the InChIKey of N'-[2-(7-tert-butyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetyl]-4-methylbenzohydrazide?
The InChIKey is PWAXDGOCDZBVEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O4S/c1-12-7-9-13(10-8-12)17(30)26-25-14(29)11-33-18-15-16(23-20(24-18)22(2,3)4)27(5)21(32)28(6)19(15)31/h7-10H,11H2,1-6H3,(H,25,29)(H,26,30).
What are the key properties of N'-[2-(7-tert-butyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetyl]-4-methylbenzohydrazide?
N'-[2-(7-tert-butyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetyl]-4-methylbenzohydrazide has a molecular weight of 470.56 g/mol, XLogP of 1.19, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(7-tert-butyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetyl]-4-methylbenzohydrazide is sourced from PubChem (CID 16544490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).