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

C25H27N5O4S — CID 45269070

IUPAC10-[2-[4-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)piperazin-1-yl]ethyl]phenothiazine-2-carboxylic acid
SMILESCn1c(N2CCN(CCN3c4ccccc4Sc4ccc(C(=O)O)cc43)CC2)cc(=O)n(C)c1=O
InChIInChI=1S/C25H27N5O4S/c1-26-22(16-23(31)27(2)25(26)34)29-12-9-28(10-13-29)11-14-30-18-5-3-4-6-20(18)35-21-8-7-17(24(32)33)15-19(21)30/h3-8,15-16H,9-14H2,1-2H3,(H,32,33)
InChIKeyOYGQVRYZRZJCQY-UHFFFAOYSA-N
MW493.59 g/mol
LogP2.21
Rot. Bonds5

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

10-[2-[4-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)piperazin-1-yl]ethyl]phenothiazine-2-carboxylic acid (PubChem CID 45269070) has the molecular formula C25H27N5O4S and a molecular weight of 493.59 g/mol. Its IUPAC name is 10-[2-[4-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)piperazin-1-yl]ethyl]phenothiazine-2-carboxylic acid.

Molecular Properties

Compound Name10-[2-[4-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)piperazin-1-yl]ethyl]phenothiazine-2-carboxylic acid
PubChem CID45269070
Molecular FormulaC25H27N5O4S
Molecular Weight493.59 g/mol
Exact Mass493.18
IUPAC Name10-[2-[4-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)piperazin-1-yl]ethyl]phenothiazine-2-carboxylic acid
SMILESCn1c(N2CCN(CCN3c4ccccc4Sc4ccc(C(=O)O)cc43)CC2)cc(=O)n(C)c1=O
InChIInChI=1S/C25H27N5O4S/c1-26-22(16-23(31)27(2)25(26)34)29-12-9-28(10-13-29)11-14-30-18-5-3-4-6-20(18)35-21-8-7-17(24(32)33)15-19(21)30/h3-8,15-16H,9-14H2,1-2H3,(H,32,33)
InChIKeyOYGQVRYZRZJCQY-UHFFFAOYSA-N
XLogP2.21
TPSA91.02 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.59
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 10-[2-[4-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)piperazin-1-yl]ethyl]phenothiazine-2-carboxylic acid?
The IUPAC name of 10-[2-[4-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)piperazin-1-yl]ethyl]phenothiazine-2-carboxylic acid (CID 45269070) is 10-[2-[4-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)piperazin-1-yl]ethyl]phenothiazine-2-carboxylic acid.
What is the SMILES notation for 10-[2-[4-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)piperazin-1-yl]ethyl]phenothiazine-2-carboxylic acid?
The canonical SMILES for 10-[2-[4-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)piperazin-1-yl]ethyl]phenothiazine-2-carboxylic acid is Cn1c(N2CCN(CCN3c4ccccc4Sc4ccc(C(=O)O)cc43)CC2)cc(=O)n(C)c1=O.
What is the InChIKey of 10-[2-[4-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)piperazin-1-yl]ethyl]phenothiazine-2-carboxylic acid?
The InChIKey is OYGQVRYZRZJCQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O4S/c1-26-22(16-23(31)27(2)25(26)34)29-12-9-28(10-13-29)11-14-30-18-5-3-4-6-20(18)35-21-8-7-17(24(32)33)15-19(21)30/h3-8,15-16H,9-14H2,1-2H3,(H,32,33).
What are the key properties of 10-[2-[4-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)piperazin-1-yl]ethyl]phenothiazine-2-carboxylic acid?
10-[2-[4-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)piperazin-1-yl]ethyl]phenothiazine-2-carboxylic acid has a molecular weight of 493.59 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[2-[4-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)piperazin-1-yl]ethyl]phenothiazine-2-carboxylic acid is sourced from PubChem (CID 45269070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).