10-[3-[4-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)piperazin-1-yl]propyl]phenothiazine-2-carboxylic acid

C26H29N5O4S — CID 45270750

IUPAC10-[3-[4-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)piperazin-1-yl]propyl]phenothiazine-2-carboxylic acid
SMILESCn1c(N2CCN(CCCN3c4ccccc4Sc4ccc(C(=O)O)cc43)CC2)cc(=O)n(C)c1=O
InChIInChI=1S/C26H29N5O4S/c1-27-23(17-24(32)28(2)26(27)35)30-14-12-29(13-15-30)10-5-11-31-19-6-3-4-7-21(19)36-22-9-8-18(25(33)34)16-20(22)31/h3-4,6-9,16-17H,5,10-15H2,1-2H3,(H,33,34)
InChIKeyPPLDJNZKOFVZGW-UHFFFAOYSA-N
MW507.62 g/mol
LogP2.60
Rot. Bonds6

About 10-[3-[4-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)piperazin-1-yl]propyl]phenothiazine-2-carboxylic acid

10-[3-[4-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)piperazin-1-yl]propyl]phenothiazine-2-carboxylic acid (PubChem CID 45270750) has the molecular formula C26H29N5O4S and a molecular weight of 507.62 g/mol. Its IUPAC name is 10-[3-[4-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)piperazin-1-yl]propyl]phenothiazine-2-carboxylic acid.

Molecular Properties

Compound Name10-[3-[4-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)piperazin-1-yl]propyl]phenothiazine-2-carboxylic acid
PubChem CID45270750
Molecular FormulaC26H29N5O4S
Molecular Weight507.62 g/mol
Exact Mass507.19
IUPAC Name10-[3-[4-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)piperazin-1-yl]propyl]phenothiazine-2-carboxylic acid
SMILESCn1c(N2CCN(CCCN3c4ccccc4Sc4ccc(C(=O)O)cc43)CC2)cc(=O)n(C)c1=O
InChIInChI=1S/C26H29N5O4S/c1-27-23(17-24(32)28(2)26(27)35)30-14-12-29(13-15-30)10-5-11-31-19-6-3-4-7-21(19)36-22-9-8-18(25(33)34)16-20(22)31/h3-4,6-9,16-17H,5,10-15H2,1-2H3,(H,33,34)
InChIKeyPPLDJNZKOFVZGW-UHFFFAOYSA-N
XLogP2.60
TPSA91.02 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.62
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 10-[3-[4-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)piperazin-1-yl]propyl]phenothiazine-2-carboxylic acid with MolForge

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Related Compounds

2-(10-(3-(4-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)piperazin-1-yl)propyl)-10H-phenothiazin-2-yl)acetic acid
CID 44189144
2-(10-(3-(4-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)-1,4-diazepan-1-yl)propyl)-10H-phenothiazin-2-yl)acetic acid
CID 45267326
3-(10-(3-(4-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)-1,4-diazepan-1-yl)propyl)-10H-phenothiazin-2-yl)propanoic acid
CID 45267329
10-(3-(4-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)-1,4-diazepan-1-yl)propyl)-10H-phenothiazine-2-carboxylic acid
CID 45268181
3-(10-(3-(4-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)piperazin-1-yl)propyl)-10H-phenothiazin-2-yl)propanoic acid
CID 45268185
2-(10-(3-(4-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)-1,4-diazepan-1-yl)propyl)-10H-phenothiazin-2-yl)butanoic acid
CID 45268186
10-(2-(4-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)piperazin-1-yl)ethyl)-10H-phenothiazine-2-carboxylic acid
CID 45269070
10-(4-(4-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)piperazin-1-yl)butyl)-10H-phenothiazine-2-carboxylic acid
CID 45270753
2-(10-(3-(4-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)-1,4-diazepan-1-yl)propyl)-10H-phenothiazin-2-yl)propanoic acid
CID 45270755
10-((1-(3-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-ylamino)propyl)piperidin-4-yl)methyl)-10H-phenothiazine-2-carboxylic acid
CID 45269062
10-((1-(3-((1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)(methyl)amino)propyl)piperidin-4-yl)methyl)-10H-phenothiazine-2-carboxylic acid
CID 45269063
2-(10-(3-(4-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)-5,6-dihydropyridin-1(2H)-yl)propyl)-10H-phenothiazin-2-yl)acetic acid
CID 45269933

Frequently Asked Questions

What is the IUPAC name of 10-[3-[4-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)piperazin-1-yl]propyl]phenothiazine-2-carboxylic acid?
The IUPAC name of 10-[3-[4-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)piperazin-1-yl]propyl]phenothiazine-2-carboxylic acid (CID 45270750) is 10-[3-[4-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)piperazin-1-yl]propyl]phenothiazine-2-carboxylic acid.
What is the SMILES notation for 10-[3-[4-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)piperazin-1-yl]propyl]phenothiazine-2-carboxylic acid?
The canonical SMILES for 10-[3-[4-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)piperazin-1-yl]propyl]phenothiazine-2-carboxylic acid is Cn1c(N2CCN(CCCN3c4ccccc4Sc4ccc(C(=O)O)cc43)CC2)cc(=O)n(C)c1=O.
What is the InChIKey of 10-[3-[4-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)piperazin-1-yl]propyl]phenothiazine-2-carboxylic acid?
The InChIKey is PPLDJNZKOFVZGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O4S/c1-27-23(17-24(32)28(2)26(27)35)30-14-12-29(13-15-30)10-5-11-31-19-6-3-4-7-21(19)36-22-9-8-18(25(33)34)16-20(22)31/h3-4,6-9,16-17H,5,10-15H2,1-2H3,(H,33,34).
What are the key properties of 10-[3-[4-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)piperazin-1-yl]propyl]phenothiazine-2-carboxylic acid?
10-[3-[4-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)piperazin-1-yl]propyl]phenothiazine-2-carboxylic acid has a molecular weight of 507.62 g/mol, XLogP of 2.60, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[3-[4-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)piperazin-1-yl]propyl]phenothiazine-2-carboxylic acid is sourced from PubChem (CID 45270750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).