3-methyl-2,2-dioxo-N-(4-piperazin-1-ylphenyl)-1-propan-2-ylpyrimido[4,5-c]thiazin-7-amine

C20H26N6O2S — CID 10237895

IUPAC3-methyl-2,2-dioxo-N-(4-piperazin-1-ylphenyl)-1-propan-2-ylpyrimido[4,5-c]thiazin-7-amine
SMILESCC1=Cc2cnc(Nc3ccc(N4CCNCC4)cc3)nc2N(C(C)C)S1(=O)=O
InChIInChI=1S/C20H26N6O2S/c1-14(2)26-19-16(12-15(3)29(26,27)28)13-22-20(24-19)23-17-4-6-18(7-5-17)25-10-8-21-9-11-25/h4-7,12-14,21H,8-11H2,1-3H3,(H,22,23,24)
InChIKeyAQHYEXSTLAHTPZ-UHFFFAOYSA-N
MW414.54 g/mol
LogP2.55
Rot. Bonds4

About 3-methyl-2,2-dioxo-N-(4-piperazin-1-ylphenyl)-1-propan-2-ylpyrimido[4,5-c]thiazin-7-amine

3-methyl-2,2-dioxo-N-(4-piperazin-1-ylphenyl)-1-propan-2-ylpyrimido[4,5-c]thiazin-7-amine (PubChem CID 10237895) has the molecular formula C20H26N6O2S and a molecular weight of 414.54 g/mol. Its IUPAC name is 3-methyl-2,2-dioxo-N-(4-piperazin-1-ylphenyl)-1-propan-2-ylpyrimido[4,5-c]thiazin-7-amine.

Molecular Properties

Compound Name3-methyl-2,2-dioxo-N-(4-piperazin-1-ylphenyl)-1-propan-2-ylpyrimido[4,5-c]thiazin-7-amine
PubChem CID10237895
Molecular FormulaC20H26N6O2S
Molecular Weight414.54 g/mol
Exact Mass414.18
IUPAC Name3-methyl-2,2-dioxo-N-(4-piperazin-1-ylphenyl)-1-propan-2-ylpyrimido[4,5-c]thiazin-7-amine
SMILESCC1=Cc2cnc(Nc3ccc(N4CCNCC4)cc3)nc2N(C(C)C)S1(=O)=O
InChIInChI=1S/C20H26N6O2S/c1-14(2)26-19-16(12-15(3)29(26,27)28)13-22-20(24-19)23-17-4-6-18(7-5-17)25-10-8-21-9-11-25/h4-7,12-14,21H,8-11H2,1-3H3,(H,22,23,24)
InChIKeyAQHYEXSTLAHTPZ-UHFFFAOYSA-N
XLogP2.55
TPSA90.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.54
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

8-methyl-2-(4-piperazin-1-ylanilino)-6,7-dihydropyrimido[4,5-d]pyrimidin-5-one
CID 142733067
7-(4-piperazin-1-ylanilino)-3-propan-2-yl-2H-pyrimido[5,4-e][1,3]oxazin-4-one
CID 138530946
7-cyclopentyl-5,5-dimethyl-2-(4-piperazin-1-ylanilino)pyrrolo[2,3-d]pyrimidin-6-one
CID 58015854
N-(4-piperazin-1-ylphenyl)pyrimidin-2-amine
CID 82513989
N-(4-piperazin-1-ylphenyl)-9-propan-2-yl-7H-pyrrolo[3,4-h]quinazolin-2-amine
CID 167674771
9-pentan-3-yl-2-(4-piperazin-1-ylanilino)-7H-purin-8-one
CID 58016031
5-methoxy-N-(4-piperazin-1-ylphenyl)-4-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)pyrimidin-2-amine
CID 23648870
2-(4-piperazin-1-ylanilino)pyrimidine-4-carboxamide
CID 69247814
1-[6-[(1-oxothiolan-1-ylidene)amino]-2-pyridinyl]-6-(4-piperazin-1-ylanilino)-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one
CID 139389827
5-methyl-N-(4-piperazin-1-ylphenyl)pyridin-2-amine
CID 141037394
[5-methyl-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-yl]urea
CID 10293038
4-[(4-aminocyclohexyl)amino]-2-(4-piperazin-1-ylanilino)pyrimidine-5-carboxamide
CID 44596071

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2,2-dioxo-N-(4-piperazin-1-ylphenyl)-1-propan-2-ylpyrimido[4,5-c]thiazin-7-amine?
The IUPAC name of 3-methyl-2,2-dioxo-N-(4-piperazin-1-ylphenyl)-1-propan-2-ylpyrimido[4,5-c]thiazin-7-amine (CID 10237895) is 3-methyl-2,2-dioxo-N-(4-piperazin-1-ylphenyl)-1-propan-2-ylpyrimido[4,5-c]thiazin-7-amine.
What is the SMILES notation for 3-methyl-2,2-dioxo-N-(4-piperazin-1-ylphenyl)-1-propan-2-ylpyrimido[4,5-c]thiazin-7-amine?
The canonical SMILES for 3-methyl-2,2-dioxo-N-(4-piperazin-1-ylphenyl)-1-propan-2-ylpyrimido[4,5-c]thiazin-7-amine is CC1=Cc2cnc(Nc3ccc(N4CCNCC4)cc3)nc2N(C(C)C)S1(=O)=O.
What is the InChIKey of 3-methyl-2,2-dioxo-N-(4-piperazin-1-ylphenyl)-1-propan-2-ylpyrimido[4,5-c]thiazin-7-amine?
The InChIKey is AQHYEXSTLAHTPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6O2S/c1-14(2)26-19-16(12-15(3)29(26,27)28)13-22-20(24-19)23-17-4-6-18(7-5-17)25-10-8-21-9-11-25/h4-7,12-14,21H,8-11H2,1-3H3,(H,22,23,24).
What are the key properties of 3-methyl-2,2-dioxo-N-(4-piperazin-1-ylphenyl)-1-propan-2-ylpyrimido[4,5-c]thiazin-7-amine?
3-methyl-2,2-dioxo-N-(4-piperazin-1-ylphenyl)-1-propan-2-ylpyrimido[4,5-c]thiazin-7-amine has a molecular weight of 414.54 g/mol, XLogP of 2.55, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2,2-dioxo-N-(4-piperazin-1-ylphenyl)-1-propan-2-ylpyrimido[4,5-c]thiazin-7-amine is sourced from PubChem (CID 10237895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).